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

C11H18N5O10P2+ — CID 136825798

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

[[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphaniumyl] dihydrogen phosphate (PubChem CID 136825798) has the molecular formula C11H18N5O10P2+ and a molecular weight of 442.24 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]methoxy-oxidophosphaniumyl] dihydrogen phosphate.

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]methoxy-oxidophosphaniumyl] dihydrogen phosphate
• PubChem CID: 136825798
• Molecular Formula: C11H18N5O10P2+
• Molecular Weight: 442.24 g/mol
• Exact Mass: 442.05
• IUPAC Name: [[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphaniumyl] dihydrogen phosphate
• SMILES: Cn1c[n+]([C@@H]2O[C@H](CO[PH+]([O-])OP(=O)(O)O)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21
• InChI: InChI=1S/C11H17N5O10P2/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(25-10)2-24-27(20)26-28(21,22)23/h3-4,6-7,10,17-18,27H,2H2,1H3,(H4-,12,13,14,19,21,22,23)/p+1/t4-,6-,7-,10-/m1/s1
• InChIKey: AIOJENWECLAYNQ-KQYNXXCUSA-O
• XLogP: -3.80
• TPSA: 229.32 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	442.24
LogP ≤ 5	-3.80
H-Bond Donors ≤ 5	6
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,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphaniumyl] dihydrogen phosphate?

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]methoxy-oxidophosphaniumyl] dihydrogen phosphate (CID 136825798) is [[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphaniumyl] dihydrogen phosphate.

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]methoxy-oxidophosphaniumyl] dihydrogen phosphate?

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]methoxy-oxidophosphaniumyl] dihydrogen phosphate is Cn1c[n+]([C@@H]2O[C@H](CO[PH+]([O-])OP(=O)(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]methoxy-oxidophosphaniumyl] dihydrogen phosphate?

The InChIKey is AIOJENWECLAYNQ-KQYNXXCUSA-O. The full InChI is InChI=1S/C11H17N5O10P2/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(25-10)2-24-27(20)26-28(21,22)23/h3-4,6-7,10,17-18,27H,2H2,1H3,(H4-,12,13,14,19,21,22,23)/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]methoxy-oxidophosphaniumyl] dihydrogen phosphate?

[[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphaniumyl] dihydrogen phosphate has a molecular weight of 442.24 g/mol, XLogP of -3.80, 6 rotatable bonds, 6 hydrogen bond donors, and 11 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]methoxy-oxidophosphaniumyl] dihydrogen phosphate is sourced from PubChem (CID 136825798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).