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

C15H25N5O8P+ — CID 137169125

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

[(2R,3S,4R,5R)-5-[2-(diethylamino)-7-methyl-6-oxo-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 137169125) has the molecular formula C15H25N5O8P+ and a molecular weight of 434.37 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-[2-(diethylamino)-7-methyl-6-oxo-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-5-[2-(diethylamino)-7-methyl-6-oxo-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
• PubChem CID: 137169125
• Molecular Formula: C15H25N5O8P+
• Molecular Weight: 434.37 g/mol
• Exact Mass: 434.14
• IUPAC Name: [(2R,3S,4R,5R)-5-[2-(diethylamino)-7-methyl-6-oxo-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
• SMILES: CCN(CC)c1nc2c(c(=O)[nH]1)n(C)c[n+]2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C15H24N5O8P/c1-4-19(5-2)15-16-12-9(13(23)17-15)18(3)7-20(12)14-11(22)10(21)8(28-14)6-27-29(24,25)26/h7-8,10-11,14,21-22H,4-6H2,1-3H3,(H2-,16,17,23,24,25,26)/p+1/t8-,10-,11-,14-/m1/s1
• InChIKey: QHGBDEKEXCSAFG-IDTAVKCVSA-O
• XLogP: -1.88
• TPSA: 174.25 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.37
LogP ≤ 5	-1.88
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

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-(diethylamino)-7-methyl-6-oxo-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?

The IUPAC name of [(2R,3S,4R,5R)-5-[2-(diethylamino)-7-methyl-6-oxo-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate (CID 137169125) is [(2R,3S,4R,5R)-5-[2-(diethylamino)-7-methyl-6-oxo-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate.

What is the SMILES notation for [(2R,3S,4R,5R)-5-[2-(diethylamino)-7-methyl-6-oxo-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?

The canonical SMILES for [(2R,3S,4R,5R)-5-[2-(diethylamino)-7-methyl-6-oxo-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate is CCN(CC)c1nc2c(c(=O)[nH]1)n(C)c[n+]2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O.

What is the InChIKey of [(2R,3S,4R,5R)-5-[2-(diethylamino)-7-methyl-6-oxo-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?

The InChIKey is QHGBDEKEXCSAFG-IDTAVKCVSA-O. The full InChI is InChI=1S/C15H24N5O8P/c1-4-19(5-2)15-16-12-9(13(23)17-15)18(3)7-20(12)14-11(22)10(21)8(28-14)6-27-29(24,25)26/h7-8,10-11,14,21-22H,4-6H2,1-3H3,(H2-,16,17,23,24,25,26)/p+1/t8-,10-,11-,14-/m1/s1.

What are the key properties of [(2R,3S,4R,5R)-5-[2-(diethylamino)-7-methyl-6-oxo-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?

[(2R,3S,4R,5R)-5-[2-(diethylamino)-7-methyl-6-oxo-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 434.37 g/mol, XLogP of -1.88, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-5-[2-(diethylamino)-7-methyl-6-oxo-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 137169125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).