[(2R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-imidazol-1-ylphosphinic acid

C14H19N7O7P+ — CID 136610464

About [(2R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-imidazol-1-ylphosphinic acid

[(2R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-imidazol-1-ylphosphinic acid (PubChem CID 136610464) has the molecular formula C14H19N7O7P+ and a molecular weight of 428.32 g/mol. Its IUPAC name is [(2R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-imidazol-1-ylphosphinic acid.

Molecular Properties

• Compound Name: [(2R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-imidazol-1-ylphosphinic acid
• PubChem CID: 136610464
• Molecular Formula: C14H19N7O7P+
• Molecular Weight: 428.32 g/mol
• Exact Mass: 428.11
• IUPAC Name: [(2R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-imidazol-1-ylphosphinic acid
• SMILES: Cn1c[n+]([C@@H]2O[C@H](COP(=O)(O)n3ccnc3)C(O)[C@@H]2O)c2nc(N)[nH]c(=O)c21
• InChI: InChI=1S/C14H18N7O7P/c1-19-6-21(11-8(19)12(24)18-14(15)17-11)13-10(23)9(22)7(28-13)4-27-29(25,26)20-3-2-16-5-20/h2-3,5-7,9-10,13,22-23H,4H2,1H3,(H3-,15,17,18,24,25,26)/p+1/t7-,9?,10+,13-/m1/s1
• InChIKey: BEELYQXEIFUOLB-CXOKJZQJSA-O
• XLogP: -2.39
• TPSA: 194.62 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.32
LogP ≤ 5	-2.39
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-imidazol-1-ylphosphinic acid?

The IUPAC name of [(2R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-imidazol-1-ylphosphinic acid (CID 136610464) is [(2R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-imidazol-1-ylphosphinic acid.

What is the SMILES notation for [(2R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-imidazol-1-ylphosphinic acid?

The canonical SMILES for [(2R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-imidazol-1-ylphosphinic acid is Cn1c[n+]([C@@H]2O[C@H](COP(=O)(O)n3ccnc3)C(O)[C@@H]2O)c2nc(N)[nH]c(=O)c21.

What is the InChIKey of [(2R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-imidazol-1-ylphosphinic acid?

The InChIKey is BEELYQXEIFUOLB-CXOKJZQJSA-O. The full InChI is InChI=1S/C14H18N7O7P/c1-19-6-21(11-8(19)12(24)18-14(15)17-11)13-10(23)9(22)7(28-13)4-27-29(25,26)20-3-2-16-5-20/h2-3,5-7,9-10,13,22-23H,4H2,1H3,(H3-,15,17,18,24,25,26)/p+1/t7-,9?,10+,13-/m1/s1.

What are the key properties of [(2R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-imidazol-1-ylphosphinic acid?

[(2R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-imidazol-1-ylphosphinic acid has a molecular weight of 428.32 g/mol, XLogP of -2.39, 5 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-imidazol-1-ylphosphinic acid is sourced from PubChem (CID 136610464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).