[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxy-oxophosphanium

C10H16N5O15P4+ — CID 87470182

IUPAC[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxy-oxophosphanium
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P+](=O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)C1O
InChIInChI=1S/C10H15N5O15P4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(27-10)1-26-31(18)28-33(22,23)30-34(24,25)29-32(19,20)21/h2-4,6-7,10,16-17H,1H2,(H5-,11,12,13,19,20,21,22,23,24,25)/p+1/t4-,6?,7?,10-/m1/s1
InChIKeyQPLPERBAKDVTCU-DGPXGRDGSA-O
MW570.15 g/mol
LogP-0.95
Rot. Bonds10

About [(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxy-oxophosphanium

[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxy-oxophosphanium (PubChem CID 87470182) has the molecular formula C10H16N5O15P4+ and a molecular weight of 570.15 g/mol. Its IUPAC name is [(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxy-oxophosphanium.

Molecular Properties

Compound Name[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxy-oxophosphanium
PubChem CID87470182
Molecular FormulaC10H16N5O15P4+
Molecular Weight570.15 g/mol
Exact Mass569.96
IUPAC Name[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxy-oxophosphanium
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P+](=O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)C1O
InChIInChI=1S/C10H15N5O15P4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(27-10)1-26-31(18)28-33(22,23)30-34(24,25)29-32(19,20)21/h2-4,6-7,10,16-17H,1H2,(H5-,11,12,13,19,20,21,22,23,24,25)/p+1/t4-,6?,7?,10-/m1/s1
InChIKeyQPLPERBAKDVTCU-DGPXGRDGSA-O
XLogP-0.95
TPSA305.43 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500570.15
LogP ≤ 5-0.95
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[hydroxy-[hydroxy(oxo)phosphaniumyl]oxyphosphoryl]oxy-oxophosphanium
CID 57355659
[[(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
ADP monopotassium
CID 86670883
[[(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
magnesium;[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;hydride
CID 173096696
CID 153463707
CID 153463707
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl bis[hydroxy(phosphonooxy)phosphoryl] phosphate
CID 175244085
[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,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxy-oxophosphanium?
The IUPAC name of [(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxy-oxophosphanium (CID 87470182) is [(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxy-oxophosphanium.
What is the SMILES notation for [(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxy-oxophosphanium?
The canonical SMILES for [(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxy-oxophosphanium is Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P+](=O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)C1O.
What is the InChIKey of [(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxy-oxophosphanium?
The InChIKey is QPLPERBAKDVTCU-DGPXGRDGSA-O. The full InChI is InChI=1S/C10H15N5O15P4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(27-10)1-26-31(18)28-33(22,23)30-34(24,25)29-32(19,20)21/h2-4,6-7,10,16-17H,1H2,(H5-,11,12,13,19,20,21,22,23,24,25)/p+1/t4-,6?,7?,10-/m1/s1.
What are the key properties of [(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxy-oxophosphanium?
[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxy-oxophosphanium has a molecular weight of 570.15 g/mol, XLogP of -0.95, 10 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxy-oxophosphanium is sourced from PubChem (CID 87470182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).