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

C11H18N6O7P+ — CID 164575475

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

[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxyphosphonamidic acid (PubChem CID 164575475) has the molecular formula C11H18N6O7P+ and a molecular weight of 377.27 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxyphosphonamidic acid.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxyphosphonamidic acid
• PubChem CID: 164575475
• Molecular Formula: C11H18N6O7P+
• Molecular Weight: 377.27 g/mol
• Exact Mass: 377.10
• IUPAC Name: [(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxyphosphonamidic acid
• SMILES: Cn1c[n+]([C@@H]2O[C@H](COP(N)(=O)O)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21
• InChI: InChI=1S/C11H17N6O7P/c1-16-3-17(8-5(16)9(20)15-11(12)14-8)10-7(19)6(18)4(24-10)2-23-25(13,21)22/h3-4,6-7,10,18-19H,2H2,1H3,(H5-,12,13,14,15,20,21,22)/p+1/t4-,6-,7-,10-/m1/s1
• InChIKey: WMNAJOAETIECPK-KQYNXXCUSA-O
• XLogP: -3.17
• TPSA: 202.82 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	377.27
LogP ≤ 5	-3.17
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of [(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxyphosphonamidic acid (CID 164575475) is [(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxyphosphonamidic acid.

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

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

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

The InChIKey is WMNAJOAETIECPK-KQYNXXCUSA-O. The full InChI is InChI=1S/C11H17N6O7P/c1-16-3-17(8-5(16)9(20)15-11(12)14-8)10-7(19)6(18)4(24-10)2-23-25(13,21)22/h3-4,6-7,10,18-19H,2H2,1H3,(H5-,12,13,14,15,20,21,22)/p+1/t4-,6-,7-,10-/m1/s1.

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

[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxyphosphonamidic acid has a molecular weight of 377.27 g/mol, XLogP of -3.17, 4 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxyphosphonamidic acid is sourced from PubChem (CID 164575475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).