[[(2R,3S,4R,5R)-5-[2-(dimethylamino)-7-methyl-6-oxo-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxophosphanium

C13H21N5O10P2+2 — CID 172869047

About [[(2R,3S,4R,5R)-5-[2-(dimethylamino)-7-methyl-6-oxo-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxophosphanium

[[(2R,3S,4R,5R)-5-[2-(dimethylamino)-7-methyl-6-oxo-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxophosphanium (PubChem CID 172869047) has the molecular formula C13H21N5O10P2+2 and a molecular weight of 469.28 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-[2-(dimethylamino)-7-methyl-6-oxo-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxophosphanium.

Molecular Properties

• Compound Name: [[(2R,3S,4R,5R)-5-[2-(dimethylamino)-7-methyl-6-oxo-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxophosphanium
• PubChem CID: 172869047
• Molecular Formula: C13H21N5O10P2+2
• Molecular Weight: 469.28 g/mol
• Exact Mass: 469.08
• IUPAC Name: [[(2R,3S,4R,5R)-5-[2-(dimethylamino)-7-methyl-6-oxo-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxophosphanium
• SMILES: CN(C)c1nc2c(c(=O)[nH]1)n(C)c[n+]2[C@@H]1O[C@H](COP(=O)(O)O[P+](=O)O)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C13H19N5O10P2/c1-16(2)13-14-10-7(11(21)15-13)17(3)5-18(10)12-9(20)8(19)6(27-12)4-26-30(24,25)28-29(22)23/h5-6,8-9,12,19-20H,4H2,1-3H3,(H-2,14,15,21,22,23,24,25)/p+2/t6-,8-,9-,12-/m1/s1
• InChIKey: CBYLMJWKWFFYQA-WOUKDFQISA-P
• XLogP: -1.98
• TPSA: 200.55 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.28
LogP ≤ 5	-1.98
H-Bond Donors ≤ 5	5
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-(dimethylamino)-7-methyl-6-oxo-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxophosphanium?

The IUPAC name of [[(2R,3S,4R,5R)-5-[2-(dimethylamino)-7-methyl-6-oxo-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxophosphanium (CID 172869047) is [[(2R,3S,4R,5R)-5-[2-(dimethylamino)-7-methyl-6-oxo-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxophosphanium.

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

The canonical SMILES for [[(2R,3S,4R,5R)-5-[2-(dimethylamino)-7-methyl-6-oxo-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxophosphanium is CN(C)c1nc2c(c(=O)[nH]1)n(C)c[n+]2[C@@H]1O[C@H](COP(=O)(O)O[P+](=O)O)[C@@H](O)[C@H]1O.

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

The InChIKey is CBYLMJWKWFFYQA-WOUKDFQISA-P. The full InChI is InChI=1S/C13H19N5O10P2/c1-16(2)13-14-10-7(11(21)15-13)17(3)5-18(10)12-9(20)8(19)6(27-12)4-26-30(24,25)28-29(22)23/h5-6,8-9,12,19-20H,4H2,1-3H3,(H-2,14,15,21,22,23,24,25)/p+2/t6-,8-,9-,12-/m1/s1.

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

[[(2R,3S,4R,5R)-5-[2-(dimethylamino)-7-methyl-6-oxo-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxophosphanium has a molecular weight of 469.28 g/mol, XLogP of -1.98, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,4R,5R)-5-[2-(dimethylamino)-7-methyl-6-oxo-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxophosphanium is sourced from PubChem (CID 172869047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).