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

C13H19N5O8P+ — CID 136962318

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

[(2R,3S,4R,5R)-5-(2-amino-6-oxo-7-prop-2-enyl-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 136962318) has the molecular formula C13H19N5O8P+ and a molecular weight of 404.30 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(2-amino-6-oxo-7-prop-2-enyl-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-5-(2-amino-6-oxo-7-prop-2-enyl-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
• PubChem CID: 136962318
• Molecular Formula: C13H19N5O8P+
• Molecular Weight: 404.30 g/mol
• Exact Mass: 404.10
• IUPAC Name: [(2R,3S,4R,5R)-5-(2-amino-6-oxo-7-prop-2-enyl-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
• SMILES: C=CCn1c[n+]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21
• InChI: InChI=1S/C13H18N5O8P/c1-2-3-17-5-18(10-7(17)11(21)16-13(14)15-10)12-9(20)8(19)6(26-12)4-25-27(22,23)24/h2,5-6,8-9,12,19-20H,1,3-4H2,(H4-,14,15,16,21,22,23,24)/p+1/t6-,8-,9-,12-/m1/s1
• InChIKey: VDGFGJFPNNGZEH-WOUKDFQISA-O
• XLogP: -2.49
• TPSA: 197.03 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	404.30
LogP ≤ 5	-2.49
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-6-oxo-7-prop-2-enyl-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?

The IUPAC name of [(2R,3S,4R,5R)-5-(2-amino-6-oxo-7-prop-2-enyl-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate (CID 136962318) is [(2R,3S,4R,5R)-5-(2-amino-6-oxo-7-prop-2-enyl-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-amino-6-oxo-7-prop-2-enyl-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?

The canonical SMILES for [(2R,3S,4R,5R)-5-(2-amino-6-oxo-7-prop-2-enyl-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate is C=CCn1c[n+]([C@@H]2O[C@H](COP(=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-6-oxo-7-prop-2-enyl-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?

The InChIKey is VDGFGJFPNNGZEH-WOUKDFQISA-O. The full InChI is InChI=1S/C13H18N5O8P/c1-2-3-17-5-18(10-7(17)11(21)16-13(14)15-10)12-9(20)8(19)6(26-12)4-25-27(22,23)24/h2,5-6,8-9,12,19-20H,1,3-4H2,(H4-,14,15,16,21,22,23,24)/p+1/t6-,8-,9-,12-/m1/s1.

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

[(2R,3S,4R,5R)-5-(2-amino-6-oxo-7-prop-2-enyl-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 404.30 g/mol, XLogP of -2.49, 6 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-5-(2-amino-6-oxo-7-prop-2-enyl-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 136962318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).