[(1S,2R,3S)-3-(6-aminopurin-9-yl)-2-methyl-6-bicyclo[3.1.0]hexanyl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate

C12H18N5O10P3 — CID 166711759

IUPAC[(1S,2R,3S)-3-(6-aminopurin-9-yl)-2-methyl-6-bicyclo[3.1.0]hexanyl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
SMILESC[C@@H]1[C@H]2C(C[C@@H]1n1cnc3c(N)ncnc31)C2OP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C12H18N5O10P3/c1-5-7(17-4-16-9-11(13)14-3-15-12(9)17)2-6-8(5)10(6)25-29(21,22)27-30(23,24)26-28(18,19)20/h3-8,10H,2H2,1H3,(H,21,22)(H,23,24)(H2,13,14,15)(H2,18,19,20)/t5-,6?,7-,8-,10?/m0/s1
InChIKeyZSYZBZLBXRHZLQ-YBPBWADHSA-N
MW485.22 g/mol
LogP0.95
Rot. Bonds7

About [(1S,2R,3S)-3-(6-aminopurin-9-yl)-2-methyl-6-bicyclo[3.1.0]hexanyl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate

[(1S,2R,3S)-3-(6-aminopurin-9-yl)-2-methyl-6-bicyclo[3.1.0]hexanyl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate (PubChem CID 166711759) has the molecular formula C12H18N5O10P3 and a molecular weight of 485.22 g/mol. Its IUPAC name is [(1S,2R,3S)-3-(6-aminopurin-9-yl)-2-methyl-6-bicyclo[3.1.0]hexanyl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate.

Molecular Properties

Compound Name[(1S,2R,3S)-3-(6-aminopurin-9-yl)-2-methyl-6-bicyclo[3.1.0]hexanyl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
PubChem CID166711759
Molecular FormulaC12H18N5O10P3
Molecular Weight485.22 g/mol
Exact Mass485.03
IUPAC Name[(1S,2R,3S)-3-(6-aminopurin-9-yl)-2-methyl-6-bicyclo[3.1.0]hexanyl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
SMILESC[C@@H]1[C@H]2C(C[C@@H]1n1cnc3c(N)ncnc31)C2OP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C12H18N5O10P3/c1-5-7(17-4-16-9-11(13)14-3-15-12(9)17)2-6-8(5)10(6)25-29(21,22)27-30(23,24)26-28(18,19)20/h3-8,10H,2H2,1H3,(H,21,22)(H,23,24)(H2,13,14,15)(H2,18,19,20)/t5-,6?,7-,8-,10?/m0/s1
InChIKeyZSYZBZLBXRHZLQ-YBPBWADHSA-N
XLogP0.95
TPSA229.44 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.22
LogP ≤ 50.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(1S,2R,3S)-3-(6-aminopurin-9-yl)-2-methyl-6-bicyclo[3.1.0]hexanyl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[[(1R,3R,4R)-4-(6-aminopurin-9-yl)-2,3-dimethoxycyclopentyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 154589599
[(1S,2R,3R,4S,5R)-3-(6-aminopurin-9-yl)-2-fluoro-1-hydroxy-4-methyl-6-bicyclo[3.1.0]hexanyl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
CID 139293723
[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 21059656
[[(1R,4R)-4-(6-aminopurin-9-yl)-3,3-dimethylcyclopentyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 166711791
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 138756260
(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol;diphosphono hydrogen phosphate
CID 87504201
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyoxolan-2-yl]methyl butanoate
CID 126564251
[[(2S,3R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 46936612
(2R,3R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolan-3-ol;diphosphono hydrogen phosphate
CID 174741919
[(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 173002973
[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 16760274
[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
CID 174305706

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S)-3-(6-aminopurin-9-yl)-2-methyl-6-bicyclo[3.1.0]hexanyl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate?
The IUPAC name of [(1S,2R,3S)-3-(6-aminopurin-9-yl)-2-methyl-6-bicyclo[3.1.0]hexanyl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate (CID 166711759) is [(1S,2R,3S)-3-(6-aminopurin-9-yl)-2-methyl-6-bicyclo[3.1.0]hexanyl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate.
What is the SMILES notation for [(1S,2R,3S)-3-(6-aminopurin-9-yl)-2-methyl-6-bicyclo[3.1.0]hexanyl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate?
The canonical SMILES for [(1S,2R,3S)-3-(6-aminopurin-9-yl)-2-methyl-6-bicyclo[3.1.0]hexanyl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate is C[C@@H]1[C@H]2C(C[C@@H]1n1cnc3c(N)ncnc31)C2OP(=O)(O)OP(=O)(O)OP(=O)(O)O.
What is the InChIKey of [(1S,2R,3S)-3-(6-aminopurin-9-yl)-2-methyl-6-bicyclo[3.1.0]hexanyl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate?
The InChIKey is ZSYZBZLBXRHZLQ-YBPBWADHSA-N. The full InChI is InChI=1S/C12H18N5O10P3/c1-5-7(17-4-16-9-11(13)14-3-15-12(9)17)2-6-8(5)10(6)25-29(21,22)27-30(23,24)26-28(18,19)20/h3-8,10H,2H2,1H3,(H,21,22)(H,23,24)(H2,13,14,15)(H2,18,19,20)/t5-,6?,7-,8-,10?/m0/s1.
What are the key properties of [(1S,2R,3S)-3-(6-aminopurin-9-yl)-2-methyl-6-bicyclo[3.1.0]hexanyl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate?
[(1S,2R,3S)-3-(6-aminopurin-9-yl)-2-methyl-6-bicyclo[3.1.0]hexanyl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate has a molecular weight of 485.22 g/mol, XLogP of 0.95, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S)-3-(6-aminopurin-9-yl)-2-methyl-6-bicyclo[3.1.0]hexanyl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate is sourced from PubChem (CID 166711759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).