ITCMDBv1
IngredientID 2601

[(2r,3s,4s,5s)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

C10H14N5O7P

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Herb: 2Ingredient: 1Target: 22Links: 26
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
2601
Core Entity Id
6079
Source Entity Count
1
Preferred Name
[(2r,3s,4s,5s)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
Name En
Pubchem Id
515384
Smiles Canonical
C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)O)O)O)N
Molecular Formula
C10H14N5O7P
Molecular Weight
347.2240
Inchikey
UDMBCSSLTHHNCD-KMPDEGCQSA-N
Inchi
InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7+,10+/m1/s1
Isomeric Smiles
C1=NC(=C2C(=N1)N(C=N2)[C@@H]3[C@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
Cas Id
67583-85-1
Ob Score
12.0920
Mol Logp
-1.8630
Num H Donors
5
Num H Acceptors
10
Num Rotatable Bonds
4
Drug Likeness
0.3900
Polar Surface Area
195.8800
Molecular Volume
231.1800
Alogp
-1.9520

Names

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

Name
[(2R,3S,4S,5S)-5-(6-Aminopurin-9-Yl)-3,4-Dihydroxyoxolan-2-Yl]Methyl Dihydrogen Phosphate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
[(2R,3S,4S,5S)-5-(6-Aminopurin-9-Yl)-3,4-Dihydroxyoxolan-2-Yl]Methyl Dihydrogen Phosphate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
[(2R,3S,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
[(2R,3S,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
[(2r,3s,4s,5s)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
[(2r,3s,4s,5s)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
AIDS-191900
Role
alias
Source
TCMBank
Preferred
No
Name
Phosphoric acid mono-[5-(6-amino-purin-9-yl)-3,4-dihydroxy-tetrahydro-furan-2-ylmethyl] ester
Role
alias
Source
TCMBank
Preferred
No
Name
[(2R,3S,4S,5S)-5-(6-amino-9-purinyl)-3,4-dihydroxy-2-tetrahydrofuranyl]methyl dihydrogen phosphate
Role
alias
Source
TCMBank
Preferred
No
Name
[(2R,3S,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl dihydrogen phosphate
Role
alias
Source
TCMBank
Preferred
No
Name
[(2R,3S,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate
Role
alias
Source
TCMBank
Preferred
No
Name
5'-Adenosine monophosphate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
5'-adenosine monophosphate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Vitamin b8
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
蘑菇
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MO GU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Mushroom
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
5'-AMP
Role
alias
Source
itcmdb_public
Preferred
No
Name
5'-adenylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
61-19-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
Adenosine monophosphate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phosphentaside
Role
alias
Source
itcmdb_public
Preferred
No
Name
adenosine 5'-monophosphate
Role
alias
Source
itcmdb_public
Preferred
No
Name
adenosine 5'-phosphate
Role
alias
Source
itcmdb_public
Preferred
No
Name
adenosine phosphate
Role
alias
Source
HERB_v2
Preferred
No
Name
adenylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
adenylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
vitamin b8
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

AIDS-191900Phosphoric acid mono-[5-(6-amino-purin-9-yl)-3,4-dihydroxy-tetrahydro-furan-2-ylmethyl] ester[(2R,3S,4S,5S)-5-(6-amino-9-purinyl)-3,4-dihydroxy-2-tetrahydrofuranyl]methyl dihydrogen phosphate[(2R,3S,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl dihydrogen phosphate[(2R,3S,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate5'-Adenosine monophosphateVitamin b8蘑菇MO GUMushroom5'-AMP5'-adenylic acid61-19-8Adenosine monophosphatePhosphentasideadenosine 5'-monophosphateadenosine 5'-phosphateadenosine phosphateadenylateadenylic acid

Cross References

Trusted external identifiers retained for this final record.

Cas
67583-85-1
Herb
HBIN006494HBIN011366HBIN048046
Npass
NPC177964NPC185991
Tcmid
625
Tcmsp
MOL012810
Sym Map
SMIT13540
Tcm Id
15524242
Pub Chem
5153846083
Tcmbank
TCMBANKIN015839TCMBANKIN054998TCMBANKIN058451
Etcm Ingredient
[(2R,3S,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate5'-Adenosine monophosphate
Itcmdb Generated
ITX-INGREDIENT-634658807632ITX-INGREDIENT-05AA5BA0B13AITX-INGREDIENT-15FDBFCE4E90

Attributes

Merged source attributes and domain-specific metadata.

Ic
4.00182
Jx
1.7187
Jy
1.88043
Bic
0.80776
Cic
0.52173
Phi
4.05939
Sic
0.88466
Log D
-4
Sc 0
23
Sc 1
25
Sc 2
38
Type
Other ingredients
Alog P
-1.952
Chi 0
16.7756
Chi 1
10.7767
Chi 2
10.9543
In Ch I
InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7+,10+/m1/s1
Mol Wt
347.224
Pmi X
97.446
Cas Id
67583-85-1
Energy
109.77
Sc 3 C
12
Sc 3 P
49
Smiles
C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)O)O)O)Nn1c(N([H])[H])c(nc([H])n2[C@@]3([H])O[C@@]([H])(C([H])([H])OP(O[H])(=O)O[H])[C@@]([H])(O[H])[C@]3([H])O[H])c2nc1[H]
Zagreb
126
Chi 3 C
2.89226
Chi 3 P
8.49929
Chi V 0
12.3927
Chi V 1
7.95426
Chi V 2
6.15494
Kappa 1
17.8112
Kappa 2
6.71883
Kappa 3
3.66513
Mol Log P
-1.863
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
73.669
Chi 3 Ch
0
Dipole X
-0.10026
Dipole Y
-2.06536
Dipole Z
-1.92398
Iac Mean
2.02611
In Ch Ikey
UDMBCSSLTHHNCD-KMPDEGCQSA-N
Is Chiral
0
Ob Score
12.09212.0923312.09233026
Suppress
0
Tcm Name
蘑菇
Chi V 3 C
0.99329
Chi V 3 P
3.89083
Es Sum D O
10.709
Es Sum T N
0
E Adj Equ
333.714
E Adj Mag
474.842
Hba Count
5
Hbd Count
3
Iac Total
74.9664
Jurs Rasa
0.30588
Jurs Rncg
0.11405
Jurs Rncs
4.64387
Jurs Rpcg
0.28072
Jurs Rpcs
0.21673
Jurs Rpsa
0.69411
Jurs Sasa
486.887
Jurs Tasa
148.93
Jurs Tpsa
337.957
Num Atoms
23
Num Bonds
25
Num Rings
3
Shadow Xy
79.2451
Shadow Xz
54.6903
Shadow Yz
28.2712
Shadow Nu
2.97972
Tcm Name2
MO GU
V Adj Equ
238.776
V Adj Mag
282.193
Mol2 Path
/TCM_database/2003_3d_all/183.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
2.82443
Es Sum Aa N
15.755
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
37.317
Es Sum Ss O
9.592
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.2067
Kappa 2 Am
5.76094
Kappa 3 Am
3.05276
Num Hdonors
5
Num Chains
7
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
2.205
Es Sum Aa Nh
0
Es Sum Aaa C
0.22
Es Sum Aas C
0.079
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
Es Sum S Ch3
0
Es Sum S Nh2
5.626
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-189.232
Jurs Dpsa 3
117.683
Jurs Fnsa 1
0.69432
Jurs Fnsa 2
-2.35849
Jurs Fnsa 3
-0.20725
Jurs Fpsa 1
0.30567
Jurs Fpsa 2
0.51092
Jurs Fpsa 3
0.03446
Jurs Pnsa 1
338.06
Jurs Pnsa 2
-1148.32
Jurs Pnsa 3
-100.903
Jurs Ppsa 1
148.828
Jurs Ppsa 3
16.7807
Jurs Wnsa 1
164.597
Jurs Wnsa 2
-559.102
Jurs Wnsa 3
-49.1283
Jurs Wpsa 1
72.4623
Jurs Wpsa 3
8.17029
Num Pi Bonds
0
Tcm Name En
Mushroom
Admet Psa 2 D
184.094
Es Count Aa N
4
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
4
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.635
Es Sum Ss Nh2
0
Es Sum Sss Ch
-5.495
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
12
Num H Donors
5
Admet Alog P98
-1.906
Admet Ext Ppb
-28.2924
Drug Likeness
0.39
Es Count Aa Ch
2
Es Count Aa Nh
0
Es Count Aaa C
2
Es Count Aas C
1
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
0
Es Count S Ch3
0
Es Count S Nh2
1
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
10
Num Fragments
1
Num Hydrogens
14
Num Ring Bonds
15
Organic Count
23
Rad Of Gyration
3.85137
Shadow Xyfrac
0.66289
Shadow Xzfrac
0.65775
Shadow Yzfrac
0.70467
Strain Energy
60.87
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
347.063
Molecular Sasa
481.765
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.7402
Shadow Ylength
7.59486
Shadow Zlength
5.28242
Admet Bbb Level
4
Isomeric Smiles
C1=NC(=C2C(=N1)N(C=N2)[C@@H]3[C@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
Molecular Savol
426.646
Molecule Weight
347.26
Num Atom Classes
22
Num Bridge Bonds
0
Num H Acceptors
11
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.13481
Admet Solubility
-1.831
Canonical Smiles
C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)O)O)O)N
Minimized Energy
48.9
Molecular Weight
347.060
Molecular Volume
231.18
Molecular Weight
347.22
Num Macro Chains
0
Molecular Formula
C10H14N5O7P
Molecular Formula
C10H14N5O7P
Molecular Formula
C10H14N5O7P
Num Rotatable Bonds
4
Num Aromatic Bonds
10
Num Aromatic Rings
2
Num Explicit Atoms
23
Num Explicit Bonds
25
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
4
Molecular Polar Sasa
306.787
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
0.234
Admet Ext Hepatotoxic
4.92085
Admet Unknown Alog P98
0
Molecular Surface Area
315.34
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
12
Molecular Polar Surface Area
195.88
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.636
Admet Ext Ppb Applicability#Md
13.8791
Fda Maximum Daily Dose (Fdamdd)
0.879
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
24.2703
Admet Ext Ppb Applicability#Mdpvalue
0.000179
Molecular Fractional Polar Surface Area
0.621
Admet Ext Hepatotoxic Applicability#Md
11.5709
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000864
Quantitative Estimate Of Drug Likeness（Qed）
0.396