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

C17H21N5O8P+ — CID 135566346

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

[(2R,3S,4R,5R)-5-(2-amino-7-benzyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 135566346) has the molecular formula C17H21N5O8P+ and a molecular weight of 454.36 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(2-amino-7-benzyl-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-amino-7-benzyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
• PubChem CID: 135566346
• Molecular Formula: C17H21N5O8P+
• Molecular Weight: 454.36 g/mol
• Exact Mass: 454.11
• IUPAC Name: [(2R,3S,4R,5R)-5-(2-amino-7-benzyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
• SMILES: Nc1nc2c(c(=O)[nH]1)n(Cc1ccccc1)c[n+]2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C17H20N5O8P/c18-17-19-14-11(15(25)20-17)21(6-9-4-2-1-3-5-9)8-22(14)16-13(24)12(23)10(30-16)7-29-31(26,27)28/h1-5,8,10,12-13,16,23-24H,6-7H2,(H4-,18,19,20,25,26,27,28)/p+1/t10-,12-,13-,16-/m1/s1
• InChIKey: WMKJRKYLDWLLPS-XNIJJKJLSA-O
• XLogP: -1.63
• TPSA: 197.03 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.36
LogP ≤ 5	-1.63
H-Bond Donors ≤ 5	6
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-amino-7-benzyl-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-amino-7-benzyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate (CID 135566346) is [(2R,3S,4R,5R)-5-(2-amino-7-benzyl-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-amino-7-benzyl-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-amino-7-benzyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate is Nc1nc2c(c(=O)[nH]1)n(Cc1ccccc1)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-amino-7-benzyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?

The InChIKey is WMKJRKYLDWLLPS-XNIJJKJLSA-O. The full InChI is InChI=1S/C17H20N5O8P/c18-17-19-14-11(15(25)20-17)21(6-9-4-2-1-3-5-9)8-22(14)16-13(24)12(23)10(30-16)7-29-31(26,27)28/h1-5,8,10,12-13,16,23-24H,6-7H2,(H4-,18,19,20,25,26,27,28)/p+1/t10-,12-,13-,16-/m1/s1.

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

[(2R,3S,4R,5R)-5-(2-amino-7-benzyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 454.36 g/mol, XLogP of -1.63, 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-7-benzyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 135566346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).