ITCMDBv1
IngredientID 35247

Thy

C5H6N2O2

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Herb: 12Ingredient: 1Target: 12Links: 25
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
35247
Core Entity Id
42362
Source Entity Count
1
Preferred Name
Thy
Name En
Pubchem Id
1135
Smiles Canonical
CC1=CNC(=O)NC1=O
Molecular Formula
C5H6N2O2
Molecular Weight
126.1150
Inchikey
RWQNBRDOKXIBIV-UHFFFAOYSA-N
Inchi
InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)
Isomeric Smiles
CC1=CNC(=O)NC1=O
Cas Id
65-71-4
Ob Score
74.1976
Mol Logp
-0.6284
Num H Donors
2
Num H Acceptors
2
Num Rotatable Bonds
0
Drug Likeness
0.4860
Polar Surface Area
58.2000
Molecular Volume
89.1700
Alogp
-0.5660

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
5-Methyluracil
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Thy
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
5-Methyluracil
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5-Methyluracil
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Thy
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Thy
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Thy
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Thymine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Thymine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Thymine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Thymine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
thymine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
木贼;掌叶半夏
Role
TCM_name
Source
TCMBank
Preferred
No
Name
藏红花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
韮子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Allium tuberosum Rottl
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
MU ZEI;ZHANG YE BAN XIA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
ZANG HONG HUA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Allium tuberosum Rottl
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Common Scouring Rush;Pedate Pinellia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Saffron Crocus Stigma
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2,4-DIOXO-1,3-DIHYDROPYRIMIDIN-5-YL)METHYL
Role
alias
Source
SymMap_v2
Preferred
No
Name
(3H)Methylthymidine
Role
alias
Source
SymMap_v2
Preferred
No
Name
006T026
Role
alias
Source
SymMap_v2
Preferred
No
Name
036B9F1D-9B61-4CED-967C-BF1DA180E5C2
Role
alias
Source
SymMap_v2
Preferred
No
Name
123430-67-1
Role
alias
Source
SymMap_v2
Preferred
No
Name
130594-EP2295441A2
Role
alias
Source
SymMap_v2
Preferred
No
Name
153445-43-3
Role
alias
Source
SymMap_v2
Preferred
No
Name
1605-EP2270010A1
Role
alias
Source
SymMap_v2
Preferred
No
Name
1605-EP2270015A1
Role
alias
Source
SymMap_v2
Preferred
No
Name
1605-EP2270505A1
Role
alias
Source
SymMap_v2
Preferred
No
Name
1605-EP2281563A1
Role
alias
Source
SymMap_v2
Preferred
No
Name
1605-EP2292088A1
Role
alias
Source
SymMap_v2
Preferred
No
Name
1605-EP2292593A2
Role
alias
Source
SymMap_v2
Preferred
No
Name
1605-EP2295414A1
Role
alias
Source
SymMap_v2
Preferred
No
Name
1605-EP2295441A2
Role
alias
Source
SymMap_v2
Preferred
No
Name
1605-EP2295503A1
Role
alias
Source
SymMap_v2
Preferred
No
Name
1605-EP2298783A1
Role
alias
Source
SymMap_v2
Preferred
No
Name
1605-EP2301536A1
Role
alias
Source
SymMap_v2
Preferred
No
Name
1605-EP2301538A1
Role
alias
Source
SymMap_v2
Preferred
No
Name
1605-EP2305808A1
Role
alias
Source
SymMap_v2
Preferred
No
Name
1605-EP2311455A1
Role
alias
Source
SymMap_v2
Preferred
No
Name
1605-EP2316452A1
Role
alias
Source
SymMap_v2
Preferred
No
Name
1605-EP2316459A1
Role
alias
Source
SymMap_v2
Preferred
No
Name
2(1H)-Pyrimidinone, 4-hydroxy-5-methyl- (9CI)
Role
alias
Source
SymMap_v2
Preferred
No
Name
2,3H)-Pyrimidinedione, 5-methyl-
Role
alias
Source
SymMap_v2
Preferred
No
Name
2,4(1H,3H)-Pyrimidinedione, 5-methyl-
Role
alias
Source
SymMap_v2
Preferred
No
Name
2,4(1H,3H)-Pyrimidinedione, 5-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
2,4(1H,3H)-Pyrimidinedione, 5-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,4(1H,3H)-Pyrimidinedione, 5-methyl- (9CI)
Role
alias
Source
SymMap_v2
Preferred
No
Name
2,4(1H,3H)-Pyrimidinedione, 5-methyl-, labeled with tritium
Role
alias
Source
SymMap_v2
Preferred
No
Name
2,4-Dihydroxy-5-methylpyrimidine
Role
alias
Source
SymMap_v2
Preferred
No
Name
2,4-Dihydroxy-5-methylpyrimidine
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,4-Dihydroxy-5-methylpyrimidine
Role
alias
Source
HERB_v2
Preferred
No
Name
2,4-Dihydroxy-5-methylpyrimidine; 5-Methyluracil
Role
alias
Source
SymMap_v2
Preferred
No
Name
2,4-Pyrimidinediol, 5-methyl- (9CI)
Role
alias
Source
SymMap_v2
Preferred
No
Name
2-HYDROXY-5-METHYL-1H-PYRIMIDIN-4-ONE
Role
alias
Source
SymMap_v2
Preferred
No
Name
2-HYDROXY-5-METHYL-3H-PYRIMIDIN-4-ONE
Role
alias
Source
SymMap_v2
Preferred
No
Name
2.6-Dioxy-5-methyl-pyrimidin
Role
alias
Source
SymMap_v2
Preferred
No
Name
2792-47-4
Role
alias
Source
SymMap_v2
Preferred
No
Name
3059-73-2
Role
alias
Source
SymMap_v2
Preferred
No
Name
4(1H)-Pyrimidinone, 2-hydroxy-5-methyl- (9CI)
Role
alias
Source
SymMap_v2
Preferred
No
Name
4(3H)-Pyrimidinone, 2-hydroxy-5-methyl- (9CI)
Role
alias
Source
SymMap_v2
Preferred
No
Name
4-HYDROXY-5-METHYL-1H-PYRIMIDIN-2-ONE
Role
alias
Source
SymMap_v2
Preferred
No
Name
4-HYDROXY-5-METHYL-3H-PYRIMIDIN-2-ONE
Role
alias
Source
SymMap_v2
Preferred
No
Name
4-Hydroxy-5-methylpyrimidin-2(1H)-one
Role
alias
Source
SymMap_v2
Preferred
No
Name
5-METHYLPYRIMIDINE-2,4(1H,3H)-DIONE (THYMINE)
Role
alias
Source
SymMap_v2
Preferred
No
Name
5-Methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-Methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
5-Methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
Role
alias
Source
SymMap_v2
Preferred
No
Name
5-Methyl-2,4-dihydroxypyrimidine
Role
alias
Source
SymMap_v2
Preferred
No
Name
5-Methyl-2,4-dioxypyrimidine
Role
alias
Source
SymMap_v2
Preferred
No
Name
5-Methylpyrimidine-2,4-dione
Role
alias
Source
SymMap_v2
Preferred
No
Name
5-methyl-1,3-dihydropyrimidine-2,4-dione
Role
alias
Source
SymMap_v2
Preferred
No
Name
5-methyl-1H-pyrimidine-2,4-dione
Role
alias
Source
SymMap_v2
Preferred
No
Name
5-methyl-2,4(1H,3H)-pyrimidinedione
Role
alias
Source
SymMap_v2
Preferred
No
Name
5-methylpyrimidine-2,4(1H,3H)-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
5-methylpyrimidine-2,4(1H,3H)-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-methylpyrimidine-2,4(1H,3H)-dione
Role
alias
Source
SymMap_v2
Preferred
No
Name
5-methylpyrimidine-2,4-diol
Role
alias
Source
SymMap_v2
Preferred
No
Name
5-methyluracil
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-methyluracil
Role
alias
Source
SymMap_v2
Preferred
No
Name
5-methyluracil
Role
alias
Source
HERB_v2
Preferred
No
Name
65-71-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
65-71-4
Role
alias
Source
HERB_v2
Preferred
No
Name
65-71-4
Role
alias
Source
SymMap_v2
Preferred
No
Name
691841-57-3
Role
alias
Source
SymMap_v2
Preferred
No
Name
69497-78-5
Role
alias
Source
SymMap_v2
Preferred
No
Name
7412-EP2281563A1
Role
alias
Source
SymMap_v2
Preferred
No
Name
7412-EP2316459A1
Role
alias
Source
SymMap_v2
Preferred
No
Name
7412-EP2316974A1
Role
alias
Source
SymMap_v2
Preferred
No
Name
80289-22-1
Role
alias
Source
SymMap_v2
Preferred
No
Name
80857-92-7
Role
alias
Source
SymMap_v2
Preferred
No
Name
A-8204
Role
alias
Source
SymMap_v2
Preferred
No
Name
AB1007210
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC-7756
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1L1ASZ
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1Q2QH4
Role
alias
Source
SymMap_v2
Preferred
No
Name
ACMC-1BI1O
Role
alias
Source
SymMap_v2
Preferred
No
Name
AG-670/31547013
Role
alias
Source
SymMap_v2
Preferred
No
Name
AI3-25479
Role
alias
Source
SymMap_v2
Preferred
No
Name
AJ-14864
Role
alias
Source
SymMap_v2
Preferred
No
Name
AK-50015
Role
alias
Source
SymMap_v2
Preferred
No
Name
AKOS000120923
Role
alias
Source
SymMap_v2
Preferred
No
Name
AKOS002337369
Role
alias
Source
SymMap_v2
Preferred
No
Name
AKOS022965719
Role
alias
Source
SymMap_v2
Preferred
No
Name
AM81332
Role
alias
Source
SymMap_v2
Preferred
No
Name
AN-8695
Role
alias
Source
SymMap_v2
Preferred
No
Name
ANW-35077
Role
alias
Source
SymMap_v2
Preferred
No
Name
AT-26070
Role
alias
Source
SymMap_v2
Preferred
No
Name
BDBM50134397
Role
alias
Source
SymMap_v2
Preferred
No
Name
C00178
Role
alias
Source
SymMap_v2
Preferred
No
Name
CAS-65-71-4
Role
alias
Source
SymMap_v2
Preferred
No
Name
CCRIS 5584
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEBI:17821
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEMBL993
Role
alias
Source
SymMap_v2
Preferred
No
Name
CJ-01582
Role
alias
Source
SymMap_v2
Preferred
No
Name
CTK2F2133
Role
alias
Source
SymMap_v2
Preferred
No
Name
CTK3J2224
Role
alias
Source
SymMap_v2
Preferred
No
Name
CTK8G7118
Role
alias
Source
SymMap_v2
Preferred
No
Name
CTK9A1224
Role
alias
Source
SymMap_v2
Preferred
No
Name
D0F4KL
Role
alias
Source
SymMap_v2
Preferred
No
Name
DB-016098
Role
alias
Source
SymMap_v2
Preferred
No
Name
DB-055305
Role
alias
Source
SymMap_v2
Preferred
No
Name
DB03462
Role
alias
Source
SymMap_v2
Preferred
No
Name
DSSTox_CID_30914
Role
alias
Source
SymMap_v2
Preferred
No
Name
DSSTox_GSID_52342
Role
alias
Source
SymMap_v2
Preferred
No
Name
DTXSID4052342
Role
alias
Source
SymMap_v2
Preferred
No
Name
EINECS 200-616-1
Role
alias
Source
SymMap_v2
Preferred
No
Name
Epitope ID:167476
Role
alias
Source
SymMap_v2
Preferred
No
Name
F0001-1753
Role
alias
Source
SymMap_v2
Preferred
No
Name
FT-0602550
Role
alias
Source
SymMap_v2
Preferred
No
Name
GTPL4581
Role
alias
Source
SymMap_v2
Preferred
No
Name
I03-0184
Role
alias
Source
SymMap_v2
Preferred
No
Name
InChI=1/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9
Role
alias
Source
SymMap_v2
Preferred
No
Name
KS-00000535
Role
alias
Source
SymMap_v2
Preferred
No
Name
KSC492E2J
Role
alias
Source
SymMap_v2
Preferred
No
Name
LS-153797
Role
alias
Source
SymMap_v2
Preferred
No
Name
MCULE-6356243926
Role
alias
Source
SymMap_v2
Preferred
No
Name
MFCD00006026
Role
alias
Source
SymMap_v2
Preferred
No
Name
Methyl-3H thymidine
Role
alias
Source
SymMap_v2
Preferred
No
Name
MolPort-001-766-701
Role
alias
Source
SymMap_v2
Preferred
No
Name
MolPort-016-728-797
Role
alias
Source
SymMap_v2
Preferred
No
Name
NCGC00357169-01
Role
alias
Source
SymMap_v2
Preferred
No
Name
NSC14705
Role
alias
Source
SymMap_v2
Preferred
No
Name
PubChem9313
Role
alias
Source
SymMap_v2
Preferred
No
Name
QR26YLT7LT
Role
alias
Source
SymMap_v2
Preferred
No
Name
RP19682
Role
alias
Source
SymMap_v2
Preferred
No
Name
RWQNBRDOKXIBIV-UHFFFAOYSA-N
Role
alias
Source
SymMap_v2
Preferred
No
Name
SB01163
Role
alias
Source
SymMap_v2
Preferred
No
Name
SBB058343
Role
alias
Source
SymMap_v2
Preferred
No
Name
SC-06111
Role
alias
Source
SymMap_v2
Preferred
No
Name
SC-19597
Role
alias
Source
SymMap_v2
Preferred
No
Name
SCHEMBL15496760
Role
alias
Source
SymMap_v2
Preferred
No
Name
SCHEMBL16356870
Role
alias
Source
SymMap_v2
Preferred
No
Name
SCHEMBL5235
Role
alias
Source
SymMap_v2
Preferred
No
Name
SR-01000945223
Role
alias
Source
SymMap_v2
Preferred
No
Name
SR-01000945223-1
Role
alias
Source
SymMap_v2
Preferred
No
Name
ST51016238
Role
alias
Source
SymMap_v2
Preferred
No
Name
STL280241
Role
alias
Source
SymMap_v2
Preferred
No
Name
STL477641
Role
alias
Source
SymMap_v2
Preferred
No
Name
T-3845
Role
alias
Source
SymMap_v2
Preferred
No
Name
TC-063833
Role
alias
Source
SymMap_v2
Preferred
No
Name
TL8004657
Role
alias
Source
SymMap_v2
Preferred
No
Name
Thy
Role
alias
Source
SymMap_v2
Preferred
No
Name
Thymin
Role
alias
Source
SymMap_v2
Preferred
No
Name
Thymin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Thymin
Role
alias
Source
HERB_v2
Preferred
No
Name
Thymin (purine base)
Role
alias
Source
SymMap_v2
Preferred
No
Name
Thymin (purine base)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Thymin (purine base)
Role
alias
Source
HERB_v2
Preferred
No
Name
Thymine (8CI)
Role
alias
Source
SymMap_v2
Preferred
No
Name
Thymine (VAN)
Role
alias
Source
SymMap_v2
Preferred
No
Name
Thymine (VAN) (8CI)
Role
alias
Source
SymMap_v2
Preferred
No
Name
Thymine anhydrate
Role
alias
Source
SymMap_v2
Preferred
No
Name
Thymine anhydrate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Thymine anhydrate
Role
alias
Source
HERB_v2
Preferred
No
Name
Thymine(Zidovudine Related Compound C), Pharmaceutical Secondary Standard; Certified Reference Material
Role
alias
Source
SymMap_v2
Preferred
No
Name
Thymine, >=99%
Role
alias
Source
SymMap_v2
Preferred
No
Name
Thymine, Vetec(TM) reagent grade, 99%
Role
alias
Source
SymMap_v2
Preferred
No
Name
Thymine, suitable for cell culture, BioReagent
Role
alias
Source
SymMap_v2
Preferred
No
Name
Thymine-t
Role
alias
Source
SymMap_v2
Preferred
No
Name
Tox21_303929
Role
alias
Source
SymMap_v2
Preferred
No
Name
UNII-QR26YLT7LT
Role
alias
Source
SymMap_v2
Preferred
No
Name
WLN: T6N CNJ BQ DQ E1
Role
alias
Source
SymMap_v2
Preferred
No
Name
ZB006538
Role
alias
Source
SymMap_v2
Preferred
No
Name
ZINC157062
Role
alias
Source
SymMap_v2
Preferred
No
Name
Zidovudine Related Compound C, United States Pharmacopeia (USP) Reference Standard
Role
alias
Source
SymMap_v2
Preferred
No
Name
thymine
Role
alias
Source
SymMap_v2
Preferred
No
Name
thymine
Role
alias
Source
HERB_v2
Preferred
No
Name
thymine
Role
alias
Source
itcmdb_public
Preferred
No
Name
13.补虚药(60-62)
Role
level1_name
Source
TCMBank
Preferred
No
Name
tonifying and replenishing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.补阳药(22-23)
Role
level2_name
Source
TCMBank
Preferred
No
Name
yang-tonifying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

5-MethyluracilThymine木贼;掌叶半夏藏红花韮子Allium tuberosum RottlMU ZEI;ZHANG YE BAN XIAZANG HONG HUACommon Scouring Rush;Pedate PinelliaSaffron Crocus Stigma(2,4-DIOXO-1,3-DIHYDROPYRIMIDIN-5-YL)METHYL(3H)Methylthymidine006T026036B9F1D-9B61-4CED-967C-BF1DA180E5C2123430-67-1130594-EP2295441A2153445-43-31605-EP2270010A11605-EP2270015A11605-EP2270505A11605-EP2281563A11605-EP2292088A11605-EP2292593A21605-EP2295414A11605-EP2295441A21605-EP2295503A11605-EP2298783A11605-EP2301536A11605-EP2301538A11605-EP2305808A11605-EP2311455A11605-EP2316452A11605-EP2316459A12(1H)-Pyrimidinone, 4-hydroxy-5-methyl- (9CI)2,3H)-Pyrimidinedione, 5-methyl-2,4(1H,3H)-Pyrimidinedione, 5-methyl-2,4(1H,3H)-Pyrimidinedione, 5-methyl- (9CI)2,4(1H,3H)-Pyrimidinedione, 5-methyl-, labeled with tritium2,4-Dihydroxy-5-methylpyrimidine2,4-Dihydroxy-5-methylpyrimidine; 5-Methyluracil2,4-Pyrimidinediol, 5-methyl- (9CI)2-HYDROXY-5-METHYL-1H-PYRIMIDIN-4-ONE2-HYDROXY-5-METHYL-3H-PYRIMIDIN-4-ONE2.6-Dioxy-5-methyl-pyrimidin2792-47-43059-73-24(1H)-Pyrimidinone, 2-hydroxy-5-methyl- (9CI)4(3H)-Pyrimidinone, 2-hydroxy-5-methyl- (9CI)4-HYDROXY-5-METHYL-1H-PYRIMIDIN-2-ONE4-HYDROXY-5-METHYL-3H-PYRIMIDIN-2-ONE4-Hydroxy-5-methylpyrimidin-2(1H)-one5-METHYLPYRIMIDINE-2,4(1H,3H)-DIONE (THYMINE)5-Methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione5-Methyl-2,4-dihydroxypyrimidine5-Methyl-2,4-dioxypyrimidine5-Methylpyrimidine-2,4-dione5-methyl-1,3-dihydropyrimidine-2,4-dione5-methyl-1H-pyrimidine-2,4-dione5-methyl-2,4(1H,3H)-pyrimidinedione5-methylpyrimidine-2,4(1H,3H)-dione5-methylpyrimidine-2,4-diol65-71-4691841-57-369497-78-57412-EP2281563A17412-EP2316459A17412-EP2316974A180289-22-180857-92-7A-8204AB1007210AC-7756AC1L1ASZAC1Q2QH4ACMC-1BI1OAG-670/31547013AI3-25479AJ-14864AK-50015AKOS000120923AKOS002337369AKOS022965719AM81332AN-8695ANW-35077AT-26070BDBM50134397C00178CAS-65-71-4CCRIS 5584CHEBI:17821CHEMBL993CJ-01582CTK2F2133CTK3J2224CTK8G7118CTK9A1224D0F4KLDB-016098DB-055305DB03462DSSTox_CID_30914DSSTox_GSID_52342DTXSID4052342EINECS 200-616-1Epitope ID:167476F0001-1753FT-0602550GTPL4581I03-0184InChI=1/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9KS-00000535KSC492E2JLS-153797MCULE-6356243926MFCD00006026Methyl-3H thymidineMolPort-001-766-701MolPort-016-728-797NCGC00357169-01NSC14705PubChem9313QR26YLT7LTRP19682RWQNBRDOKXIBIV-UHFFFAOYSA-NSB01163SBB058343SC-06111SC-19597SCHEMBL15496760SCHEMBL16356870SCHEMBL5235SR-01000945223SR-01000945223-1ST51016238STL280241STL477641T-3845TC-063833TL8004657ThyminThymin (purine base)Thymine (8CI)Thymine (VAN)Thymine (VAN) (8CI)Thymine anhydrateThymine(Zidovudine Related Compound C), Pharmaceutical Secondary Standard; Certified Reference MaterialThymine, >=99%Thymine, Vetec(TM) reagent grade, 99%Thymine, suitable for cell culture, BioReagentThymine-tTox21_303929UNII-QR26YLT7LTWLN: T6N CNJ BQ DQ E1ZB006538ZINC157062Zidovudine Related Compound C, United States Pharmacopeia (USP) Reference Standard13.补虚药(60-62)tonifying and replenishing medicinal2.补阳药(22-23)yang-tonifying medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas
65-71-4
Herb
HBIN011786HBIN011824HBIN046380HBIN046384
Npass
NPC163105NPC170275
Tcmid
14794273834032842708
Tcmsp
MOL006953
Sym Map
SMIT08487SMIT16744SMIT19043
Tcm Id
2404824369
Pub Chem
113511557282
Tcmbank
TCMBANKIN041301TCMBANKIN052396TCMBANKIN057426TCMBANKIN060044
Drug Bank
DB03462
Etcm Ingredient
thymine
Itcmdb Generated
ITX-INGREDIENT-055091074B69ITX-INGREDIENT-1314502D17ECITX-INGREDIENT-1A76F86BA8CAITX-INGREDIENT-B1E5CA500475ITX-INGREDIENT-D2D5D1396DA7

Attributes

Merged source attributes and domain-specific metadata.

Ic
2.9477
Jx
2.63739
Jy
2.83844
Bic
0.82224
Cic
0.22222
Phi
1.21977
Sic
0.92989
Log D
-0.565
Sc 0
9
Sc 1
9
Sc 2
12
Type
Other ingredientsOther ingredients,Metabolic ingredients
Alog P
-0.566
Chi 0
6.85337
Chi 1
4.19837
Chi 2
3.87279
In Ch I
InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)
Mol Wt
126.115
Pmi X
23.280123.2808
Cas Id
65-71-4
Energy
3.49
Sc 3 C
3
Sc 3 P
13
Smiles
CC1=CNC(=O)NC1=ON1([H])C(=O)C(C([H])([H])[H])=C([H])N([H])C1=ON1([H])C([H])=C(C([H])([H])[H])C(=O)N([H])C1=O
Zagreb
42
37 Flag
37
Chi 3 C
0.76007
Chi 3 P
2.86036
Chi V 0
4.89384
Chi V 1
2.48559
Chi V 2
1.75493
C Count
5
Kappa 1
7.11111
Kappa 2
2.72222
Kappa 3
1.70414
Mol Log P
-0.6283800000000002
N Count
2
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
30.326
Chi 3 Ch
0
Dipole X
-0.15719-0.38782
Dipole Y
-0.40527-0.53859
Dipole Z
-0.00020.00015
Iac Mean
1.83226
In Ch Ikey
RWQNBRDOKXIBIV-UHFFFAOYSA-N
Is Chiral
0
Ob Score
74.19762474.197624374.198
Suppress
0
Tcm Name
木贼;掌叶半夏藏红花韮子
Admet Bbb
-1.222
Chi V 3 C
0.24639
Chi V 3 P
1.00498
Es Sum D O
20.895
Es Sum T N
0
E Adj Equ
71.014
E Adj Mag
110.039
Hba Count
2
Hbd Count
2
Iac Total
27.4839
Jurs Rasa
0.383490.38391
Jurs Rncg
0.25738
Jurs Rncs
6.136086.19238
Jurs Rpcg
0.52544
Jurs Rpcs
5.964766.09167
Jurs Rpsa
0.616080.6165
Jurs Sasa
262.966263.887
Jurs Tasa
100.958101.199
Jurs Tpsa
162.008162.687
Num Atoms
9
Num Bonds
9
Num Rings
1
Shadow Xy
35.639935.6404
Shadow Xz
23.069323.0697
Shadow Yz
16.922516.9227
Shadow Nu
2.51557
Tcm Name2
Allium tuberosum RottlMU ZEI;ZHANG YE BAN XIAZANG HONG HUA
V Adj Equ
61.9006
V Adj Mag
75.0586
Mol2 Path
/TCM_database/13.补虚药(60-62)/2.补阳药(22-23)/韮子/structure/thymine.mol2; /TCM_database/13.补虚药(60-62)/2.补阳药(22-23)/韮子/Allium tuberosum Rottl/structure/thymine.mol2/TCM_database/2003_3d_all/8422.mol2/TCM_database/2007_3d_all/14802.mol2
Reference
2, 658, 660, 42332660658
Chi V 3 Ch
0
Dipole Mag
0.560920.56105
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
0
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
5.8102
Kappa 2 Am
1.88942
Kappa 3 Am
1.07246
Num Hdonors
2
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.376
Es Sum Dss C
-0.293
Es Sum S Ch3
1.619
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
4.4
Es Sum Sss N
0
Jurs Dpsa 1
-142.203-143.607
Jurs Dpsa 3
44.957945.1237
Jurs Fnsa 1
0.770380.77209
Jurs Fnsa 2
-0.82336-0.82519
Jurs Fnsa 3
-0.1477-0.14776
Jurs Fpsa 1
0.22790.22961
Jurs Fpsa 2
0.133830.13484
Jurs Fpsa 3
0.02320.0233
Jurs Pnsa 1
202.585203.747
Jurs Pnsa 2
-216.514-217.756
Jurs Pnsa 3
-38.8554-38.9737
Jurs Ppsa 1
60.1460.3815
Jurs Ppsa 3
6.102536.15004
Jurs Wnsa 1
53.27353.7661
Jurs Wnsa 2
-56.9359-57.463
Jurs Wnsa 3
-10.2177-10.2846
Jurs Wpsa 1
15.870215.8783
Jurs Wpsa 3
1.604761.62291
Num Pi Bonds
0
Tcm Name En
Allium tuberosum RottlCommon Scouring Rush;Pedate PinelliaSaffron Crocus Stigma
Level1 Name
13.补虚药(60-62)
Level2 Name
2.补阳药(22-23)
Admet Psa 2 D
60.222
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
0
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
2
Admet Alog P98
-0.371
Admet Ext Ppb
-14.4101
Drug Likeness
0.486
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
3
Es Count S Ch3
1
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
2
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
2
Num Fragments
1
Num Hydrogens
6
Num Ring Bonds
6
Organic Count
9
Rad Of Gyration
1.48561.48563
Shadow Xyfrac
0.6427
Shadow Xzfrac
0.79328
Shadow Yzfrac
0.76767
Strain Energy
4
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
126.043
Molecular Sasa
279.819
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
8.553068.55315
Shadow Ylength
6.483386.48341
Shadow Zlength
3.400043.40007
Level1 Name En
tonifying and replenishing medicinal
Level2 Name En
yang-tonifying medicinal
Admet Bbb Level
3
Isomeric Smiles
CC1=CNC(=O)NC1=O
Molecular Savol
247.948
Molecule Weight
126.13
Num Atom Classes
9
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.19724
Admet Solubility
-0.38
Canonical Smiles
CC1=CNC(=O)NC1=O
Herb Alias Names
thymine5-methyluracil65-71-42,4-Dihydroxy-5-methylpyrimidineThymin5-methylpyrimidine-2,4(1H,3H)-dioneThymine anhydrate2,4(1H,3H)-Pyrimidinedione, 5-methyl-Thymin (purine base)5-Methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
Minimized Energy
-0.51
Molecular Weight
126.040
Molecular Volume
89.1792.6
Molecular Weight
126.11 g/mol126.113
Num Macro Chains
0
Molecular Formula
C5H6N2O2
Molecular Formula
C5H6N2O2
Molecular Formula
C5H6N2O2
Num Rotatable Bonds
0
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
9
Num Explicit Bonds
9
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
100.504
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-0.432
Admet Ext Hepatotoxic
2.23504
Admet Unknown Alog P98
0
Molecular Surface Area
129.64
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
58.2
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.359
Admet Ext Ppb Applicability#Md
9.71262
Fda Maximum Daily Dose (Fdamdd)
0.015
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
10.0606
Admet Ext Ppb Applicability#Mdpvalue
0.956049
Molecular Fractional Polar Surface Area
0.448
Admet Ext Hepatotoxic Applicability#Md
8.02088
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.106987
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.880658
Quantitative Estimate Of Drug Likeness（Qed）
0.486