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

C14H20N7NaO10P2+2 — CID 175918762

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

sodium [[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-imidazol-1-ylphosphinic acid (PubChem CID 175918762) has the molecular formula C14H20N7NaO10P2+2 and a molecular weight of 531.29 g/mol. Its IUPAC name is sodium [[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-imidazol-1-ylphosphinic acid.

Molecular Properties

• Compound Name: sodium [[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-imidazol-1-ylphosphinic acid
• PubChem CID: 175918762
• Molecular Formula: C14H20N7NaO10P2+2
• Molecular Weight: 531.29 g/mol
• Exact Mass: 531.06
• IUPAC Name: sodium [[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-imidazol-1-ylphosphinic acid
• SMILES: Cn1c[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)n3ccnc3)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21.[Na+]
• InChI: InChI=1S/C14H19N7O10P2.Na/c1-19-6-21(11-8(19)12(24)18-14(15)17-11)13-10(23)9(22)7(30-13)4-29-33(27,28)31-32(25,26)20-3-2-16-5-20;/h2-3,5-7,9-10,13,22-23H,4H2,1H3,(H4-,15,17,18,24,25,26,27,28);/q;+1/p+1/t7-,9-,10-,13-;/m1./s1
• InChIKey: QZTXQDIYQMOFGU-AZUPYXJKSA-O
• XLogP: -5.27
• TPSA: 241.15 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	531.29
LogP ≤ 5	-5.27
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

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

The IUPAC name of sodium [[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-imidazol-1-ylphosphinic acid (CID 175918762) is sodium [[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-imidazol-1-ylphosphinic acid.

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

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

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

The InChIKey is QZTXQDIYQMOFGU-AZUPYXJKSA-O. The full InChI is InChI=1S/C14H19N7O10P2.Na/c1-19-6-21(11-8(19)12(24)18-14(15)17-11)13-10(23)9(22)7(30-13)4-29-33(27,28)31-32(25,26)20-3-2-16-5-20;/h2-3,5-7,9-10,13,22-23H,4H2,1H3,(H4-,15,17,18,24,25,26,27,28);/q;+1/p+1/t7-,9-,10-,13-;/m1./s1.

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

sodium [[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-imidazol-1-ylphosphinic acid has a molecular weight of 531.29 g/mol, XLogP of -5.27, 7 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for sodium [[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-imidazol-1-ylphosphinic acid is sourced from PubChem (CID 175918762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).