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

C15H22N7O10P2+ — CID 172878659

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

[[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-imidazol-1-ylphosphinic acid (PubChem CID 172878659) has the molecular formula C15H22N7O10P2+ and a molecular weight of 522.33 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-imidazol-1-ylphosphinic acid.

Molecular Properties

• Compound Name: [[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-imidazol-1-ylphosphinic acid
• PubChem CID: 172878659
• Molecular Formula: C15H22N7O10P2+
• Molecular Weight: 522.33 g/mol
• Exact Mass: 522.09
• IUPAC Name: [[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-imidazol-1-ylphosphinic acid
• SMILES: CO[C@H]1[C@@H](O)[C@H]([n+]2cn(C)c3c(=O)[nH]c(N)nc32)O[C@@H]1COP(=O)(O)OP(=O)(O)n1ccnc1
• InChI: InChI=1S/C15H21N7O10P2/c1-20-7-22(12-9(20)13(24)19-15(16)18-12)14-10(23)11(29-2)8(31-14)5-30-34(27,28)32-33(25,26)21-4-3-17-6-21/h3-4,6-8,10-11,14,23H,5H2,1-2H3,(H4-,16,18,19,24,25,26,27,28)/p+1/t8-,10-,11-,14-/m1/s1
• InChIKey: UYMNWTSOELIWLF-IDTAVKCVSA-O
• XLogP: -1.62
• TPSA: 230.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.33
LogP ≤ 5	-1.62
H-Bond Donors ≤ 5	5
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 [[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-imidazol-1-ylphosphinic acid?

The IUPAC name of [[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-imidazol-1-ylphosphinic acid (CID 172878659) is [[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-imidazol-1-ylphosphinic acid.

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

The canonical SMILES for [[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-imidazol-1-ylphosphinic acid is CO[C@H]1[C@@H](O)[C@H]([n+]2cn(C)c3c(=O)[nH]c(N)nc32)O[C@@H]1COP(=O)(O)OP(=O)(O)n1ccnc1.

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

The InChIKey is UYMNWTSOELIWLF-IDTAVKCVSA-O. The full InChI is InChI=1S/C15H21N7O10P2/c1-20-7-22(12-9(20)13(24)19-15(16)18-12)14-10(23)11(29-2)8(31-14)5-30-34(27,28)32-33(25,26)21-4-3-17-6-21/h3-4,6-8,10-11,14,23H,5H2,1-2H3,(H4-,16,18,19,24,25,26,27,28)/p+1/t8-,10-,11-,14-/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)-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-imidazol-1-ylphosphinic acid?

[[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-imidazol-1-ylphosphinic acid has a molecular weight of 522.33 g/mol, XLogP of -1.62, 8 rotatable bonds, 5 hydrogen bond donors, and 13 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)-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-imidazol-1-ylphosphinic acid is sourced from PubChem (CID 172878659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).