N-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1-[2-(2-hydroxyphenyl)oxiran-2-yl]methanesulfonamide

C19H22N6O7S — CID 59848425

About N-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1-[2-(2-hydroxyphenyl)oxiran-2-yl]methanesulfonamide

N-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1-[2-(2-hydroxyphenyl)oxiran-2-yl]methanesulfonamide (PubChem CID 59848425) has the molecular formula C19H22N6O7S and a molecular weight of 478.49 g/mol. Its IUPAC name is N-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1-[2-(2-hydroxyphenyl)oxiran-2-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1-[2-(2-hydroxyphenyl)oxiran-2-yl]methanesulfonamide
• PubChem CID: 59848425
• Molecular Formula: C19H22N6O7S
• Molecular Weight: 478.49 g/mol
• Exact Mass: 478.13
• IUPAC Name: N-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1-[2-(2-hydroxyphenyl)oxiran-2-yl]methanesulfonamide
• SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNS(=O)(=O)CC2(c3ccccc3O)CO2)[C@H](O)C1O
• InChI: InChI=1S/C19H22N6O7S/c20-16-13-17(22-8-21-16)25(9-23-13)18-15(28)14(27)12(32-18)5-24-33(29,30)7-19(6-31-19)10-3-1-2-4-11(10)26/h1-4,8-9,12,14-15,18,24,26-28H,5-7H2,(H2,20,21,22)/t12-,14+,15?,18-,19?/m1/s1
• InChIKey: NYIKTWLKURBWAY-UEIOKRHKSA-N
• XLogP: -1.42
• TPSA: 198.24 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.49
LogP ≤ 5	-1.42
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1-[2-(2-hydroxyphenyl)oxiran-2-yl]methanesulfonamide?

The IUPAC name of N-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1-[2-(2-hydroxyphenyl)oxiran-2-yl]methanesulfonamide (CID 59848425) is N-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1-[2-(2-hydroxyphenyl)oxiran-2-yl]methanesulfonamide.

What is the SMILES notation for N-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1-[2-(2-hydroxyphenyl)oxiran-2-yl]methanesulfonamide?

The canonical SMILES for N-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1-[2-(2-hydroxyphenyl)oxiran-2-yl]methanesulfonamide is Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNS(=O)(=O)CC2(c3ccccc3O)CO2)[C@H](O)C1O.

What is the InChIKey of N-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1-[2-(2-hydroxyphenyl)oxiran-2-yl]methanesulfonamide?

The InChIKey is NYIKTWLKURBWAY-UEIOKRHKSA-N. The full InChI is InChI=1S/C19H22N6O7S/c20-16-13-17(22-8-21-16)25(9-23-13)18-15(28)14(27)12(32-18)5-24-33(29,30)7-19(6-31-19)10-3-1-2-4-11(10)26/h1-4,8-9,12,14-15,18,24,26-28H,5-7H2,(H2,20,21,22)/t12-,14+,15?,18-,19?/m1/s1.

What are the key properties of N-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1-[2-(2-hydroxyphenyl)oxiran-2-yl]methanesulfonamide?

N-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1-[2-(2-hydroxyphenyl)oxiran-2-yl]methanesulfonamide has a molecular weight of 478.49 g/mol, XLogP of -1.42, 7 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1-[2-(2-hydroxyphenyl)oxiran-2-yl]methanesulfonamide is sourced from PubChem (CID 59848425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).