Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Reference: 1Target: 14Links: 28
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 20678
- Core Entity Id
- 26165
- Source Entity Count
- 1
- Preferred Name
- Gr
- Name En
- Pubchem Id
- 135398631
- Smiles Canonical
- C1=NC2=C(N1C3C(C(C(O3)CO)O)O)N=C(NC2=O)N
- Molecular Formula
- C10H13N5O5
- Molecular Weight
- 283.2440
- Inchikey
- NYHBQMYGNKIUIF-UUOKFMHZSA-N
- Inchi
- InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1
- Isomeric Smiles
- C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=C(NC2=O)N
- Cas Id
- 484-80-0
- Ob Score
- 20.8987
- Mol Logp
- -2.6867
- Num H Donors
- 5
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.3980
- Polar Surface Area
- 155.2200
- Molecular Volume
- 200.9900
- Alogp
- -2.3800
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Gr
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Guanosine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
GR
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Gr
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Gr
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Gr
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Guanosine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Guanosine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Guanosine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
guanosine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
guanosine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
半夏;人参;麦角菌;当归;冬虫夏草;黄芪(膜荚黄芪);管花肉苁蓉;麦冬;人工蛹虫草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAN XIA;REN SHEN;MAI JIAO;DANG GUI;HUANG QI;GUAN HUA ROU CONG RONG;MAI DONG;REN GONG YONG CHONG CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Ternate Pinellia ;Ginseng;Ergot;Chinese Angelica;Aweto (Chinese Caterpillar Fungus);Membranous Milkvetch;Tubeshaped Flower Cistanche;Liriope;Cultivated Scarlet Caterpillar Fungus*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1143525-19-2
Role
alias
Source
TCMBank
Preferred
No
Name
1143525-19-2
Role
alias
Source
SymMap_v2
Preferred
No
Name
118-00-3
Role
alias
Source
HERB_v2
Preferred
No
Name
118-00-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
141433-61-6
Role
alias
Source
TCMBank
Preferred
No
Name
141433-61-6
Role
alias
Source
SymMap_v2
Preferred
No
Name
2(3H)-Imino-9-beta-D-ribofuranosyl-9H-purin-6(1H)-one
Role
alias
Source
TCMBank
Preferred
No
Name
2-Amino-1,9-dihydro-9-beta-D-ribofuranosyl-6H-purin-6-one
Role
alias
Source
TCMBank
Preferred
No
Name
2-Amino-1,9-dihydro-9-beta-D-ribofuranosyl-6H-purin-6-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Amino-1,9-dihydro-9-beta-D-ribofuranosyl-6H-purin-6-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Amino-9-((2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-1H-purin-6(9H)-one hydrate(1:x)
Role
alias
Source
TCMBank
Preferred
No
Name
2-Amino-9-((2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-1H-purin-6(9H)-one hydrate(1:x)
Role
alias
Source
SymMap_v2
Preferred
No
Name
2-Amino-9-.beta.-D-ribofuranosyl-9-H-purine-6(1H)-one
Role
alias
Source
TCMBank
Preferred
No
Name
2-amino-9-((2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-1,9-dihyd
Role
alias
Source
SymMap_v2
Preferred
No
Name
2-amino-9-((2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-1,9-dihyd
Role
alias
Source
TCMBank
Preferred
No
Name
2-amino-9-((2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-1,9-dihydro-6H-purin-6-one hydrate
Role
alias
Source
SymMap_v2
Preferred
No
Name
2-amino-9-((2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-1,9-dihydro-6H-purin-6-one hydrate
Role
alias
Source
TCMBank
Preferred
No
Name
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-tetrahydrofuranyl]-3H-purin-6-one
Role
alias
Source
TCMBank
Preferred
No
Name
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-one
Role
alias
Source
TCMBank
Preferred
No
Name
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,9-dihydro-1H-purin-6-one hydrate
Role
alias
Source
SymMap_v2
Preferred
No
Name
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,9-dihydro-1H-purin-6-one hydrate
Role
alias
Source
TCMBank
Preferred
No
Name
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-3H-purin-6-one
Role
alias
Source
TCMBank
Preferred
No
Name
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]-3H-purin-6-one
Role
alias
Source
TCMBank
Preferred
No
Name
2-amino-9-beta-D-ribofuranosyl-1,9-dihydro-6H-purin-6-one
Role
alias
Source
TCMBank
Preferred
No
Name
2451AH
Role
alias
Source
TCMBank
Preferred
No
Name
2451AH
Role
alias
Source
SymMap_v2
Preferred
No
Name
294B1373-E8C3-442D-8240-D7EA2650B160
Role
alias
Source
SymMap_v2
Preferred
No
Name
294B1373-E8C3-442D-8240-D7EA2650B160
Role
alias
Source
TCMBank
Preferred
No
Name
484-80-0
Role
alias
Source
TCMBank
Preferred
No
Name
6H-Purin-6-one, 2-amino-1,9-dihydro-9-beta-D-ribofuranosyl
Role
alias
Source
TCMBank
Preferred
No
Name
85-30-3
Role
alias
Source
TCMBank
Preferred
No
Name
9-beta-D-Ribofuranosylguanine
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-52065
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS-113840
Role
alias
Source
TCMBank
Preferred
No
Name
AK607682
Role
alias
Source
TCMBank
Preferred
No
Name
AK607682
Role
alias
Source
SymMap_v2
Preferred
No
Name
AK645793
Role
alias
Source
SymMap_v2
Preferred
No
Name
AK645793
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS030573276
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS030573276
Role
alias
Source
SymMap_v2
Preferred
No
Name
B3678
Role
alias
Source
TCMBank
Preferred
No
Name
B3678
Role
alias
Source
SymMap_v2
Preferred
No
Name
BB_NC-1240
Role
alias
Source
TCMBank
Preferred
No
Name
C00387
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:16750
Role
alias
Source
TCMBank
Preferred
No
Name
CTK0F0492
Role
alias
Source
TCMBank
Preferred
No
Name
CTK0F0492
Role
alias
Source
SymMap_v2
Preferred
No
Name
EINECS 204-227-8
Role
alias
Source
TCMBank
Preferred
No
Name
GMP
Role
alias
Source
TCMBank
Preferred
No
Name
GUANINE-9:BETA-D-RIBOFURANOSIDE
Role
alias
Source
TCMBank
Preferred
No
Name
Guanine, 9-beta-D-ribofuranosyl-
Role
alias
Source
TCMBank
Preferred
No
Name
Guanine, 9-beta-D-ribofuranosyl- (VAN)
Role
alias
Source
TCMBank
Preferred
No
Name
Guanine-9-beta-D-ribofuranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Guanine-9-beta-D-ribofuranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Guanosin
Role
alias
Source
HERB_v2
Preferred
No
Name
Guanosin
Role
alias
Source
TCMBank
Preferred
No
Name
Guanosin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Guanosine Hydrate
Role
alias
Source
SymMap_v2
Preferred
No
Name
Guanosine hydrate (1:1)
Role
alias
Source
SymMap_v2
Preferred
No
Name
Guanosine hydrate (1:1)
Role
alias
Source
TCMBank
Preferred
No
Name
Guanosine, hydrate
Role
alias
Source
TCMBank
Preferred
No
Name
Guanozin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Guanozin
Role
alias
Source
HERB_v2
Preferred
No
Name
Guanozin
Role
alias
Source
TCMBank
Preferred
No
Name
Guo
Role
alias
Source
TCMBank
Preferred
No
Name
Inosine, 2-amino
Role
alias
Source
TCMBank
Preferred
No
Name
Inosine, 2-amino-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Inosine, 2-amino-
Role
alias
Source
HERB_v2
Preferred
No
Name
Inosine, 2-amino- (VAN)
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-003-935-435
Role
alias
Source
SymMap_v2
Preferred
No
Name
MolPort-003-935-435
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00142496-01
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 19994
Role
alias
Source
TCMBank
Preferred
No
Name
Ribofuranoside, guanine-9, beta-D-
Role
alias
Source
TCMBank
Preferred
No
Name
SBB003009
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL555106
Role
alias
Source
SymMap_v2
Preferred
No
Name
SCHEMBL555106
Role
alias
Source
TCMBank
Preferred
No
Name
SGCUT00093
Role
alias
Source
TCMBank
Preferred
No
Name
USAF CB-11
Role
alias
Source
itcmdb_public
Preferred
No
Name
USAF CB-11
Role
alias
Source
HERB_v2
Preferred
No
Name
Usaf cb-11
Role
alias
Source
TCMBank
Preferred
No
Name
Vernine (VAN)
Role
alias
Source
TCMBank
Preferred
No
Name
YCHNAJLCEKPFHB-GWTDSMLYSA-N
Role
alias
Source
SymMap_v2
Preferred
No
Name
YCHNAJLCEKPFHB-GWTDSMLYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
Z-4761
Role
alias
Source
TCMBank
Preferred
No
Name
Z-4761
Role
alias
Source
SymMap_v2
Preferred
No
Name
ZINC01550030
Role
alias
Source
TCMBank
Preferred
No
Name
beta-D-Ribofuranoside, guanine-9
Role
alias
Source
TCMBank
Preferred
No
Name
guanine riboside
Role
alias
Source
TCMBank
Preferred
No
Name
guanine riboside
Role
alias
Source
itcmdb_public
Preferred
No
Name
guanine riboside
Role
alias
Source
HERB_v2
Preferred
No
Name
guanosine
Role
alias
Source
HERB_v2
Preferred
No
Name
guanosine
Role
alias
Source
itcmdb_public
Preferred
No
Name
nchembio.2007.33-comp42
Role
alias
Source
TCMBank
Preferred
No
Name
ro-6H-purin-6-one hydrate
Role
alias
Source
TCMBank
Preferred
No
Name
ro-6H-purin-6-one hydrate
Role
alias
Source
SymMap_v2
Preferred
No
Name
s3068
Role
alias
Source
TCMBank
Preferred
No
Name
s3068
Role
alias
Source
SymMap_v2
Preferred
No
Name
to_000053
Role
alias
Source
TCMBank
Preferred
No
Name
vernine
Role
alias
Source
HERB_v2
Preferred
No
Name
vernine
Role
alias
Source
TCMBank
Preferred
No
Name
vernine
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Guanosine半夏;人参;麦角菌;当归;冬虫夏草;黄芪(膜荚黄芪);管花肉苁蓉;麦冬;人工蛹虫草BAN XIA;REN SHEN;MAI JIAO;DANG GUI;HUANG QI;GUAN HUA ROU CONG RONG;MAI DONG;REN GONG YONG CHONG CAOTernate Pinellia ;Ginseng;Ergot;Chinese Angelica;Aweto (Chinese Caterpillar Fungus);Membranous Milkvetch;Tubeshaped Flower Cistanche;Liriope;Cultivated Scarlet Caterpillar Fungus*1143525-19-2118-00-3141433-61-62(3H)-Imino-9-beta-D-ribofuranosyl-9H-purin-6(1H)-one2-Amino-1,9-dihydro-9-beta-D-ribofuranosyl-6H-purin-6-one2-Amino-9-((2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-1H-purin-6(9H)-one hydrate(1:x)2-Amino-9-.beta.-D-ribofuranosyl-9-H-purine-6(1H)-one2-amino-9-((2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-1,9-dihyd2-amino-9-((2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-1,9-dihydro-6H-purin-6-one hydrate2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-tetrahydrofuranyl]-3H-purin-6-one2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-one2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,9-dihydro-1H-purin-6-one hydrate2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-3H-purin-6-one2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]-3H-purin-6-one2-amino-9-beta-D-ribofuranosyl-1,9-dihydro-6H-purin-6-one2451AH294B1373-E8C3-442D-8240-D7EA2650B160484-80-06H-Purin-6-one, 2-amino-1,9-dihydro-9-beta-D-ribofuranosyl85-30-39-beta-D-RibofuranosylguanineAI3-52065AIDS-113840AK607682AK645793AKOS030573276B3678BB_NC-1240C00387CHEBI:16750CTK0F0492EINECS 204-227-8GMPGUANINE-9:BETA-D-RIBOFURANOSIDEGuanine, 9-beta-D-ribofuranosyl-Guanine, 9-beta-D-ribofuranosyl- (VAN)Guanine-9-beta-D-ribofuranosideGuanosinGuanosine HydrateGuanosine hydrate (1:1)Guanosine, hydrateGuanozinGuoInosine, 2-aminoInosine, 2-amino-Inosine, 2-amino- (VAN)MolPort-003-935-435NCGC00142496-01NSC 19994Ribofuranoside, guanine-9, beta-D-SBB003009SCHEMBL555106SGCUT00093USAF CB-11Vernine (VAN)YCHNAJLCEKPFHB-GWTDSMLYSA-NZ-4761ZINC01550030beta-D-Ribofuranoside, guanine-9guanine ribosidenchembio.2007.33-comp42ro-6H-purin-6-one hydrates3068to_000053vernine
Cross References
Trusted external identifiers retained for this final record.
Cas
118-00-3484-80-0
Herb
HBIN028359HBIN028520
Tcmid
9070
Tcmsp
MOL002687MOL006961
Sym Map
SMIT00513SMIT08492
Pub Chem
135398631135398635
Tcmbank
TCMBANKIN002907TCMBANKIN025382TCMBANKIN056017
Etcm Ingredient
guanosine
Itcmdb Generated
ITX-INGREDIENT-8BC4EC57F203ITX-INGREDIENT-D9EEA10218CC
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.02192
Jx
1.87171
Jy
2.03315
Bic
0.85067
Cic
0.29999
Phi
2.93906
Sic
0.93058
Log D
-2.379
Sc 0
20
Sc 1
22
Sc 2
33
Type
Other ingredients
Alog P
-2.38
Chi 0
14.4388
Chi 1
9.52407
Chi 2
8.90888
In Ch I
InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1
Mol Wt
283.244
Pmi X
139.667
Cas Id
484-80-0
Energy
54.08
Sc 3 C
9
Sc 3 P
47
Smiles
C1=NC2=C(N1C3C(C(C(O3)CO)O)O)N=C(NC2=O)NC1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)O)O)O)N=C(NC2=O)NN1([H])C(=O)c(nc([H])n2[C@@]3([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@]([H])(C([H])([H])O[H])O3)c2N=C1N([H])[H]
Zagreb
110
Chi 3 C
1.62027
Chi 3 P
8.0103
Chi V 0
10.171
Chi V 1
5.8741
Chi V 2
4.50407
Kappa 1
14.9174
Kappa 2
5.65289
Kappa 3
2.49343
Mol Log P
-2.686699999999999
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
61.987
Chi 3 Ch
0
Dipole X
5.71128
Dipole Y
2.05971
Dipole Z
1.60901
Iac Mean
1.87638
In Ch Ikey
NYHBQMYGNKIUIF-UUOKFMHZSA-N
Is Chiral
0
Ob Score
20.89873520.8987350420.89921.42621.42643921.42643906
Suppress
0
Tcm Name
半夏;人参;麦角菌;当归;冬虫夏草;黄芪(膜荚黄芪);管花肉苁蓉;麦冬;人工蛹虫草
Chi V 3 C
0.62523
Chi V 3 P
3.24195
Es Sum D O
11.61
Es Sum T N
0
E Adj Equ
278.124
E Adj Mag
398.93
Hba Count
4
Hbd Count
5
Iac Total
61.9207
Jurs Rasa
0.30319
Jurs Rncg
0.13357
Jurs Rncs
6.86975
Jurs Rpcg
0.19292
Jurs Rpcs
1.86386
Jurs Rpsa
0.6968
Jurs Sasa
428.201
Jurs Tasa
129.827
Jurs Tpsa
298.374
Num Atoms
20
Num Bonds
22
Num Rings
3
Shadow Xy
70.2729
Shadow Xz
38.822
Shadow Yz
31.5563
Shadow Nu
2.31681
Tcm Name2
BAN XIA;REN SHEN;MAI JIAO;DANG GUI;HUANG QI;GUAN HUA ROU CONG RONG;MAI DONG;REN GONG YONG CHONG CAO
V Adj Equ
199.966
V Adj Mag
240.215
Mol2 Path
/TCM_database/2003_3d_all/3595.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
6.28093
Es Sum Aa N
7.91
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
3.827
Es Sum S Oh
28.604
Es Sum Ss O
5.236
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.9955
Kappa 2 Am
4.52321
Kappa 3 Am
1.8935
Num Hdonors
5
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
2
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
1.006
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.197
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.742
Es Sum S Ch3
0
Es Sum S Nh2
5.426
Es Sum S Nh3
0
Es Sum Ss Nh
2.259
Es Sum Sss N
0
Jurs Dpsa 1
-151.412
Jurs Dpsa 3
108.537
Jurs Fnsa 1
0.6768
Jurs Fnsa 2
-1.99386
Jurs Fnsa 3
-0.21511
Jurs Fpsa 1
0.32319
Jurs Fpsa 2
0.4541
Jurs Fpsa 3
0.03836
Jurs Pnsa 1
289.806
Jurs Pnsa 2
-853.771
Jurs Pnsa 3
-92.1077
Jurs Ppsa 1
138.395
Jurs Ppsa 3
16.4288
Jurs Wnsa 1
124.095
Jurs Wnsa 2
-365.585
Jurs Wnsa 3
-39.4406
Jurs Wpsa 1
59.2607
Jurs Wpsa 3
7.03484
Num Pi Bonds
0
Tcm Name En
Ternate Pinellia ;Ginseng;Ergot;Chinese Angelica;Aweto (Chinese Caterpillar Fungus);Membranous Milkvetch;Tubeshaped Flower Cistanche;Liriope;Cultivated Scarlet Caterpillar Fungus*
Admet Psa 2 D
155.96
Es Count Aa N
2
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
1
Es Count S Oh
3
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.487
Es Sum Ss Nh2
0
Es Sum Sss Ch
-4.958
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
10
Num H Donors
5
Admet Alog P98
-2.38
Admet Ext Ppb
-29.1024
Drug Likeness
0.398
Es Count Aa Ch
1
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
2
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
2
Es Count S Ch3
0
Es Count S Nh2
1
Es Count S Nh3
0
Es Count Ss Nh
1
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
9
Num Fragments
1
Num Hydrogens
13
Num Ring Bonds
15
Organic Count
20
Rad Of Gyration
2.66853
Shadow Xyfrac
0.64184
Shadow Xzfrac
0.64487
Shadow Yzfrac
0.66775
Strain Energy
16.3
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
4
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
283.092
Molecular Sasa
439.321
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.8099
Shadow Ylength
9.27065
Shadow Zlength
5.09749
Admet Bbb Level
4
Isomeric Smiles
C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=C(NC2=O)N
Molecular Savol
387.712
Molecule Weight
283.28
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
8
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.53168
Admet Solubility
-0.362
Canonical Smiles
C1=NC2=C(N1C3C(C(C(O3)CO)O)O)N=C(NC2=O)N
Herb Alias Names
guanosine118-00-3guanine ribosidevernineGuanozinGuanosinInosine, 2-amino-USAF CB-112-Amino-1,9-dihydro-9-beta-D-ribofuranosyl-6H-purin-6-oneGuanine-9-beta-D-ribofuranoside
Minimized Energy
37.78
Molecular Weight
283.090
Molecular Volume
200.99
Molecular Weight
283.24283.241
Molecule Formula
C10H13N5O5
Num Macro Chains
0
Molecular Formula
C10H13N5O5
Molecular Formula
C10H13N5O5
Molecular Formula
C10H13N5O5
Num Rotatable Bonds
2
Num Aromatic Bonds
5
Num Aromatic Rings
1
Num Explicit Atoms
20
Num Explicit Bonds
22
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
2
Molecular Polar Sasa
261.287
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-0.486
Admet Ext Hepatotoxic
1.2517
Admet Unknown Alog P98
0
Molecular Surface Area
264.01
Num Explicit Hydrogens
0
Num H Donors Lipinski
6
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
10
Molecular Polar Surface Area
155.22
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.594
Admet Ext Ppb Applicability#Md
14.1763
Fda Maximum Daily Dose (Fdamdd)
0.014
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
19.453
Admet Ext Ppb Applicability#Mdpvalue
0.000046
Molecular Fractional Polar Surface Area
0.587
Admet Ext Hepatotoxic Applicability#Md
9.748
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.149842
Quantitative Estimate Of Drug Likeness（Qed）
0.347