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

C24H35N10O14P2+ — CID 137230785

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

[[(2R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[1-[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylpropan-2-yl]phosphinic acid (PubChem CID 137230785) has the molecular formula C24H35N10O14P2+ and a molecular weight of 749.55 g/mol. Its IUPAC name is [[(2R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[1-[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylpropan-2-yl]phosphinic acid.

Molecular Properties

• Compound Name: [[(2R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[1-[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylpropan-2-yl]phosphinic acid
• PubChem CID: 137230785
• Molecular Formula: C24H35N10O14P2+
• Molecular Weight: 749.55 g/mol
• Exact Mass: 749.18
• IUPAC Name: [[(2R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[1-[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylpropan-2-yl]phosphinic acid
• SMILES: Cn1c[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)C(C)(C)C[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)C(O)[C@H]3O)C(O)C2O)c2nc(N)[nH]c(=O)c21
• InChI: InChI=1S/C24H34N10O14P2/c1-24(2,4-8-12(35)14(37)20(46-8)33-6-27-10-16(33)28-22(25)30-18(10)39)49(41,42)48-50(43,44)45-5-9-13(36)15(38)21(47-9)34-7-32(3)11-17(34)29-23(26)31-19(11)40/h6-9,12-15,20-21,35-38H,4-5H2,1-3H3,(H7-,25,26,28,29,30,31,39,40,41,42,43,44)/p+1/t8-,9-,12+,13?,14?,15?,20-,21-/m1/s1
• InChIKey: IMIOYWPMULHHIL-LNHRNXEASA-O
• XLogP: -3.43
• TPSA: 362.61 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 19
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	749.55
LogP ≤ 5	-3.43
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	19

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

The IUPAC name of [[(2R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[1-[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylpropan-2-yl]phosphinic acid (CID 137230785) is [[(2R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[1-[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylpropan-2-yl]phosphinic acid.

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

The canonical SMILES for [[(2R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[1-[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylpropan-2-yl]phosphinic acid is Cn1c[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)C(C)(C)C[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)C(O)[C@H]3O)C(O)C2O)c2nc(N)[nH]c(=O)c21.

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

The InChIKey is IMIOYWPMULHHIL-LNHRNXEASA-O. The full InChI is InChI=1S/C24H34N10O14P2/c1-24(2,4-8-12(35)14(37)20(46-8)33-6-27-10-16(33)28-22(25)30-18(10)39)49(41,42)48-50(43,44)45-5-9-13(36)15(38)21(47-9)34-7-32(3)11-17(34)29-23(26)31-19(11)40/h6-9,12-15,20-21,35-38H,4-5H2,1-3H3,(H7-,25,26,28,29,30,31,39,40,41,42,43,44)/p+1/t8-,9-,12+,13?,14?,15?,20-,21-/m1/s1.

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

[[(2R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[1-[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylpropan-2-yl]phosphinic acid has a molecular weight of 749.55 g/mol, XLogP of -3.43, 10 rotatable bonds, 10 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[1-[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylpropan-2-yl]phosphinic acid is sourced from PubChem (CID 137230785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).