[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-azido-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate

C10H14N8O9P2 — CID 91515901

IUPAC[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-azido-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
SMILES[N-]=[N+]=N[C@@H]1[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O)O[C@H]1n1cnc2c(N)ncnc21
InChIInChI=1S/C10H14N8O9P2/c11-8-6-9(14-2-13-8)18(3-15-6)10-5(16-17-12)7(19)4(26-10)1-25-29(23,24)27-28(20,21)22/h2-5,7,10,19H,1H2,(H,23,24)(H2,11,13,14)(H2,20,21,22)/t4-,5-,7-,10-/m1/s1
InChIKeyDJDSAOUWZUSYBN-QYYRPYCUSA-N
MW452.22 g/mol
LogP-0.43
Rot. Bonds7

About [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-azido-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-azido-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate (PubChem CID 91515901) has the molecular formula C10H14N8O9P2 and a molecular weight of 452.22 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-azido-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-azido-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
PubChem CID91515901
Molecular FormulaC10H14N8O9P2
Molecular Weight452.22 g/mol
Exact Mass452.04
IUPAC Name[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-azido-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
SMILES[N-]=[N+]=N[C@@H]1[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O)O[C@H]1n1cnc2c(N)ncnc21
InChIInChI=1S/C10H14N8O9P2/c11-8-6-9(14-2-13-8)18(3-15-6)10-5(16-17-12)7(19)4(26-10)1-25-29(23,24)27-28(20,21)22/h2-5,7,10,19H,1H2,(H,23,24)(H2,11,13,14)(H2,20,21,22)/t4-,5-,7-,10-/m1/s1
InChIKeyDJDSAOUWZUSYBN-QYYRPYCUSA-N
XLogP-0.43
TPSA261.13 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.22
LogP ≤ 5-0.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-azido-3-hydroxyoxolan-2-yl]methyl phosphono 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

[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-azido-4-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 131887632
[(2S,3R,5R)-5-(6-aminopurin-9-yl)-3-azido-4-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 171428936
(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-azido-2-(dihydroxyphosphinothioyloxymethyl)oxolan-3-ol
CID 176612749
[[(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
ADP monopotassium
CID 86670883
[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 169494010
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate
CID 121487859
[[5-(6-aminopurin-9-yl)-4-diazenyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 88989501
ATP (magnesium)
CID 171714189
zinc [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 11534300
[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;dioxovanadium
CID 25199738

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-azido-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate?
The IUPAC name of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-azido-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate (CID 91515901) is [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-azido-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate.
What is the SMILES notation for [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-azido-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate?
The canonical SMILES for [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-azido-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate is [N-]=[N+]=N[C@@H]1[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O)O[C@H]1n1cnc2c(N)ncnc21.
What is the InChIKey of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-azido-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate?
The InChIKey is DJDSAOUWZUSYBN-QYYRPYCUSA-N. The full InChI is InChI=1S/C10H14N8O9P2/c11-8-6-9(14-2-13-8)18(3-15-6)10-5(16-17-12)7(19)4(26-10)1-25-29(23,24)27-28(20,21)22/h2-5,7,10,19H,1H2,(H,23,24)(H2,11,13,14)(H2,20,21,22)/t4-,5-,7-,10-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-azido-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate?
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-azido-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate has a molecular weight of 452.22 g/mol, XLogP of -0.43, 7 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-azido-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate is sourced from PubChem (CID 91515901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).