[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxy-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]phosphinic acid

C10H16N5O13P3 — CID 3615191

IUPAC[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxy-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]phosphinic acid
SMILESNc1ncnc2c1ncn2C1OC(OP(=O)(O)COP(=O)(O)OP(=O)(O)O)C(O)C1O
InChIInChI=1S/C10H16N5O13P3/c11-7-4-8(13-1-12-7)15(2-14-4)9-5(16)6(17)10(26-9)27-29(18,19)3-25-31(23,24)28-30(20,21)22/h1-2,5-6,9-10,16-17H,3H2,(H,18,19)(H,23,24)(H2,11,12,13)(H2,20,21,22)
InChIKeyGSAMLPFQTCNKAA-UHFFFAOYSA-N
MW507.18 g/mol
LogP-1.63
Rot. Bonds8

About [5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxy-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]phosphinic acid

[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxy-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]phosphinic acid (PubChem CID 3615191) has the molecular formula C10H16N5O13P3 and a molecular weight of 507.18 g/mol. Its IUPAC name is [5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxy-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]phosphinic acid.

Molecular Properties

Compound Name[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxy-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]phosphinic acid
PubChem CID3615191
Molecular FormulaC10H16N5O13P3
Molecular Weight507.18 g/mol
Exact Mass507.00
IUPAC Name[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxy-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]phosphinic acid
SMILESNc1ncnc2c1ncn2C1OC(OP(=O)(O)COP(=O)(O)OP(=O)(O)O)C(O)C1O
InChIInChI=1S/C10H16N5O13P3/c11-7-4-8(13-1-12-7)15(2-14-4)9-5(16)6(17)10(26-9)27-29(18,19)3-25-31(23,24)28-30(20,21)22/h1-2,5-6,9-10,16-17H,3H2,(H,18,19)(H,23,24)(H2,11,12,13)(H2,20,21,22)
InChIKeyGSAMLPFQTCNKAA-UHFFFAOYSA-N
XLogP-1.63
TPSA279.13 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500507.18
LogP ≤ 5-1.63
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxy-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]phosphinic acid with MolForge

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Related Compounds

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl] dihydrogen phosphate;hydrate
CID 91654157
[[(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
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;[hydroxy(phosphonooxy)phosphoryl]oxymethyl phosphono hydrogen phosphate
CID 87556683
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
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;1,2-dichloroethane
CID 86670882

Frequently Asked Questions

What is the IUPAC name of [5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxy-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]phosphinic acid?
The IUPAC name of [5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxy-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]phosphinic acid (CID 3615191) is [5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxy-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]phosphinic acid.
What is the SMILES notation for [5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxy-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]phosphinic acid?
The canonical SMILES for [5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxy-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]phosphinic acid is Nc1ncnc2c1ncn2C1OC(OP(=O)(O)COP(=O)(O)OP(=O)(O)O)C(O)C1O.
What is the InChIKey of [5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxy-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]phosphinic acid?
The InChIKey is GSAMLPFQTCNKAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N5O13P3/c11-7-4-8(13-1-12-7)15(2-14-4)9-5(16)6(17)10(26-9)27-29(18,19)3-25-31(23,24)28-30(20,21)22/h1-2,5-6,9-10,16-17H,3H2,(H,18,19)(H,23,24)(H2,11,12,13)(H2,20,21,22).
What are the key properties of [5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxy-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]phosphinic acid?
[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxy-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]phosphinic acid has a molecular weight of 507.18 g/mol, XLogP of -1.63, 8 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxy-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]phosphinic acid is sourced from PubChem (CID 3615191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).