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

C18H20F3N6O6S+ — CID 135567093

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

N-[[(2R,3S,4R,5R)-5-(2-amino-7-benzyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 135567093) has the molecular formula C18H20F3N6O6S+ and a molecular weight of 505.46 g/mol. Its IUPAC name is N-[[(2R,3S,4R,5R)-5-(2-amino-7-benzyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

• Compound Name: N-[[(2R,3S,4R,5R)-5-(2-amino-7-benzyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1,1,1-trifluoromethanesulfonamide
• PubChem CID: 135567093
• Molecular Formula: C18H20F3N6O6S+
• Molecular Weight: 505.46 g/mol
• Exact Mass: 505.11
• IUPAC Name: N-[[(2R,3S,4R,5R)-5-(2-amino-7-benzyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1,1,1-trifluoromethanesulfonamide
• SMILES: Nc1nc2c(c(=O)[nH]1)n(Cc1ccccc1)c[n+]2[C@@H]1O[C@H](CNS(=O)(=O)C(F)(F)F)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C18H19F3N6O6S/c19-18(20,21)34(31,32)23-6-10-12(28)13(29)16(33-10)27-8-26(7-9-4-2-1-3-5-9)11-14(27)24-17(22)25-15(11)30/h1-5,8,10,12-13,16,23,28-29H,6-7H2,(H2-,22,24,25,30)/p+1/t10-,12-,13-,16-/m1/s1
• InChIKey: NMFHLBUCTTXCHX-XNIJJKJLSA-O
• XLogP: -1.30
• TPSA: 176.44 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.46
LogP ≤ 5	-1.30
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3S,4R,5R)-5-(2-amino-7-benzyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1,1,1-trifluoromethanesulfonamide?

The IUPAC name of N-[[(2R,3S,4R,5R)-5-(2-amino-7-benzyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1,1,1-trifluoromethanesulfonamide (CID 135567093) is N-[[(2R,3S,4R,5R)-5-(2-amino-7-benzyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1,1,1-trifluoromethanesulfonamide.

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

The canonical SMILES for N-[[(2R,3S,4R,5R)-5-(2-amino-7-benzyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1,1,1-trifluoromethanesulfonamide is Nc1nc2c(c(=O)[nH]1)n(Cc1ccccc1)c[n+]2[C@@H]1O[C@H](CNS(=O)(=O)C(F)(F)F)[C@@H](O)[C@H]1O.

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

The InChIKey is NMFHLBUCTTXCHX-XNIJJKJLSA-O. The full InChI is InChI=1S/C18H19F3N6O6S/c19-18(20,21)34(31,32)23-6-10-12(28)13(29)16(33-10)27-8-26(7-9-4-2-1-3-5-9)11-14(27)24-17(22)25-15(11)30/h1-5,8,10,12-13,16,23,28-29H,6-7H2,(H2-,22,24,25,30)/p+1/t10-,12-,13-,16-/m1/s1.

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

N-[[(2R,3S,4R,5R)-5-(2-amino-7-benzyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 505.46 g/mol, XLogP of -1.30, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2R,3S,4R,5R)-5-(2-amino-7-benzyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 135567093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).