[[5-(6-aminopurin-9-yl)-4-diazenyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C10H16N7O12P3 — CID 88989501

IUPAC[[5-(6-aminopurin-9-yl)-4-diazenyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILES[H]/N=N/C1C(O)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)OC1n1cnc2c(N)ncnc21
InChIInChI=1S/C10H16N7O12P3/c11-8-6-9(14-2-13-8)17(3-15-6)10-5(16-12)7(18)4(27-10)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-5,7,10,12,18H,1H2,(H,22,23)(H,24,25)(H2,11,13,14)(H2,19,20,21)/b16-12+
InChIKeyGAKDULTURNOGRT-FOWTUZBSSA-N
MW519.20 g/mol
LogP-0.59
Rot. Bonds9

About [[5-(6-aminopurin-9-yl)-4-diazenyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[5-(6-aminopurin-9-yl)-4-diazenyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 88989501) has the molecular formula C10H16N7O12P3 and a molecular weight of 519.20 g/mol. Its IUPAC name is [[5-(6-aminopurin-9-yl)-4-diazenyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[5-(6-aminopurin-9-yl)-4-diazenyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID88989501
Molecular FormulaC10H16N7O12P3
Molecular Weight519.20 g/mol
Exact Mass519.01
IUPAC Name[[5-(6-aminopurin-9-yl)-4-diazenyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILES[H]/N=N/C1C(O)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)OC1n1cnc2c(N)ncnc21
InChIInChI=1S/C10H16N7O12P3/c11-8-6-9(14-2-13-8)17(3-15-6)10-5(16-12)7(18)4(27-10)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-5,7,10,12,18H,1H2,(H,22,23)(H,24,25)(H2,11,13,14)(H2,19,20,21)/b16-12+
InChIKeyGAKDULTURNOGRT-FOWTUZBSSA-N
XLogP-0.59
TPSA295.11 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500519.20
LogP ≤ 5-0.59
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Related Compounds

[[(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,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
[[(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
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-azido-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 91515901
magnesium;[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;hydride
CID 173096696
ADP monopotassium
CID 86670883
[[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
[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 [[5-(6-aminopurin-9-yl)-4-diazenyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[5-(6-aminopurin-9-yl)-4-diazenyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 88989501) is [[5-(6-aminopurin-9-yl)-4-diazenyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[5-(6-aminopurin-9-yl)-4-diazenyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[5-(6-aminopurin-9-yl)-4-diazenyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is [H]/N=N/C1C(O)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)OC1n1cnc2c(N)ncnc21.
What is the InChIKey of [[5-(6-aminopurin-9-yl)-4-diazenyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is GAKDULTURNOGRT-FOWTUZBSSA-N. The full InChI is InChI=1S/C10H16N7O12P3/c11-8-6-9(14-2-13-8)17(3-15-6)10-5(16-12)7(18)4(27-10)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-5,7,10,12,18H,1H2,(H,22,23)(H,24,25)(H2,11,13,14)(H2,19,20,21)/b16-12+.
What are the key properties of [[5-(6-aminopurin-9-yl)-4-diazenyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[5-(6-aminopurin-9-yl)-4-diazenyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 519.20 g/mol, XLogP of -0.59, 9 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-(6-aminopurin-9-yl)-4-diazenyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 88989501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).