N-[[(2R,3R,4R,5R)-5-(6-amino-7H-purin-9-ium-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methylsulfamoyl]-2-hydroxybenzamide

C17H19FN7O6S+ — CID 122231985

About N-[[(2R,3R,4R,5R)-5-(6-amino-7H-purin-9-ium-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methylsulfamoyl]-2-hydroxybenzamide

N-[[(2R,3R,4R,5R)-5-(6-amino-7H-purin-9-ium-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methylsulfamoyl]-2-hydroxybenzamide (PubChem CID 122231985) has the molecular formula C17H19FN7O6S+ and a molecular weight of 468.45 g/mol. Its IUPAC name is N-[[(2R,3R,4R,5R)-5-(6-amino-7H-purin-9-ium-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methylsulfamoyl]-2-hydroxybenzamide.

Molecular Properties

• Compound Name: N-[[(2R,3R,4R,5R)-5-(6-amino-7H-purin-9-ium-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methylsulfamoyl]-2-hydroxybenzamide
• PubChem CID: 122231985
• Molecular Formula: C17H19FN7O6S+
• Molecular Weight: 468.45 g/mol
• Exact Mass: 468.11
• IUPAC Name: N-[[(2R,3R,4R,5R)-5-(6-amino-7H-purin-9-ium-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methylsulfamoyl]-2-hydroxybenzamide
• SMILES: Nc1ncnc2c1[nH]c[n+]2[C@@H]1O[C@H](CNS(=O)(=O)NC(=O)c2ccccc2O)[C@@H](O)[C@H]1F
• InChI: InChI=1S/C17H18FN7O6S/c18-11-13(27)10(31-17(11)25-7-22-12-14(19)20-6-21-15(12)25)5-23-32(29,30)24-16(28)8-3-1-2-4-9(8)26/h1-4,6-7,10-11,13,17,23,27H,5H2,(H4,19,20,21,24,26,28)/p+1/t10-,11-,13-,17-/m1/s1
• InChIKey: OBUQAIPLVHPANF-YAMOITTJSA-O
• XLogP: -1.61
• TPSA: 196.43 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.45
LogP ≤ 5	-1.61
H-Bond Donors ≤ 5	6
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,3R,4R,5R)-5-(6-amino-7H-purin-9-ium-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methylsulfamoyl]-2-hydroxybenzamide?

The IUPAC name of N-[[(2R,3R,4R,5R)-5-(6-amino-7H-purin-9-ium-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methylsulfamoyl]-2-hydroxybenzamide (CID 122231985) is N-[[(2R,3R,4R,5R)-5-(6-amino-7H-purin-9-ium-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methylsulfamoyl]-2-hydroxybenzamide.

What is the SMILES notation for N-[[(2R,3R,4R,5R)-5-(6-amino-7H-purin-9-ium-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methylsulfamoyl]-2-hydroxybenzamide?

The canonical SMILES for N-[[(2R,3R,4R,5R)-5-(6-amino-7H-purin-9-ium-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methylsulfamoyl]-2-hydroxybenzamide is Nc1ncnc2c1[nH]c[n+]2[C@@H]1O[C@H](CNS(=O)(=O)NC(=O)c2ccccc2O)[C@@H](O)[C@H]1F.

What is the InChIKey of N-[[(2R,3R,4R,5R)-5-(6-amino-7H-purin-9-ium-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methylsulfamoyl]-2-hydroxybenzamide?

The InChIKey is OBUQAIPLVHPANF-YAMOITTJSA-O. The full InChI is InChI=1S/C17H18FN7O6S/c18-11-13(27)10(31-17(11)25-7-22-12-14(19)20-6-21-15(12)25)5-23-32(29,30)24-16(28)8-3-1-2-4-9(8)26/h1-4,6-7,10-11,13,17,23,27H,5H2,(H4,19,20,21,24,26,28)/p+1/t10-,11-,13-,17-/m1/s1.

What are the key properties of N-[[(2R,3R,4R,5R)-5-(6-amino-7H-purin-9-ium-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methylsulfamoyl]-2-hydroxybenzamide?

N-[[(2R,3R,4R,5R)-5-(6-amino-7H-purin-9-ium-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methylsulfamoyl]-2-hydroxybenzamide has a molecular weight of 468.45 g/mol, XLogP of -1.61, 6 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2R,3R,4R,5R)-5-(6-amino-7H-purin-9-ium-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methylsulfamoyl]-2-hydroxybenzamide is sourced from PubChem (CID 122231985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).