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

C10H16N6O9P2 — CID 46936958

IUPAC[(2R,3R,4R,5R)-3-amino-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)OP(=O)(O)O)[C@H](N)[C@H]1O
InChIInChI=1S/C10H16N6O9P2/c11-5-4(1-23-27(21,22)25-26(18,19)20)24-10(7(5)17)16-3-15-6-8(12)13-2-14-9(6)16/h2-5,7,10,17H,1,11H2,(H,21,22)(H2,12,13,14)(H2,18,19,20)/t4-,5-,7+,10+/m0/s1
InChIKeyVKODIDNZKBYXJO-NVDYINRQSA-N
MW426.22 g/mol
LogP-1.78
Rot. Bonds6

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

[(2R,3R,4R,5R)-3-amino-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate (PubChem CID 46936958) has the molecular formula C10H16N6O9P2 and a molecular weight of 426.22 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-3-amino-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-3-amino-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
PubChem CID46936958
Molecular FormulaC10H16N6O9P2
Molecular Weight426.22 g/mol
Exact Mass426.05
IUPAC Name[(2R,3R,4R,5R)-3-amino-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)OP(=O)(O)O)[C@H](N)[C@H]1O
InChIInChI=1S/C10H16N6O9P2/c11-5-4(1-23-27(21,22)25-26(18,19)20)24-10(7(5)17)16-3-15-6-8(12)13-2-14-9(6)16/h2-5,7,10,17H,1,11H2,(H,21,22)(H2,12,13,14)(H2,18,19,20)/t4-,5-,7+,10+/m0/s1
InChIKeyVKODIDNZKBYXJO-NVDYINRQSA-N
XLogP-1.78
TPSA238.39 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500426.22
LogP ≤ 5-1.78
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,5R)-3-amino-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate with MolForge

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Launch Full Analysis

Related Compounds

[[3-amino-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 21187443
[[(2S,4R)-3-amino-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 25245241
[3-amino-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 5229910
[[(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
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
magnesium;[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;hydride
CID 173096696

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-3-amino-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate?
The IUPAC name of [(2R,3R,4R,5R)-3-amino-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate (CID 46936958) is [(2R,3R,4R,5R)-3-amino-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate.
What is the SMILES notation for [(2R,3R,4R,5R)-3-amino-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate?
The canonical SMILES for [(2R,3R,4R,5R)-3-amino-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate is Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)OP(=O)(O)O)[C@H](N)[C@H]1O.
What is the InChIKey of [(2R,3R,4R,5R)-3-amino-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate?
The InChIKey is VKODIDNZKBYXJO-NVDYINRQSA-N. The full InChI is InChI=1S/C10H16N6O9P2/c11-5-4(1-23-27(21,22)25-26(18,19)20)24-10(7(5)17)16-3-15-6-8(12)13-2-14-9(6)16/h2-5,7,10,17H,1,11H2,(H,21,22)(H2,12,13,14)(H2,18,19,20)/t4-,5-,7+,10+/m0/s1.
What are the key properties of [(2R,3R,4R,5R)-3-amino-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate?
[(2R,3R,4R,5R)-3-amino-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate has a molecular weight of 426.22 g/mol, XLogP of -1.78, 6 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-3-amino-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate is sourced from PubChem (CID 46936958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).