2-amino-N-[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]sulfonylbenzamide

C17H19N7O7S — CID 91591325

About 2-amino-N-[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]sulfonylbenzamide

2-amino-N-[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]sulfonylbenzamide (PubChem CID 91591325) has the molecular formula C17H19N7O7S and a molecular weight of 465.45 g/mol. Its IUPAC name is 2-amino-N-[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]sulfonylbenzamide.

Molecular Properties

• Compound Name: 2-amino-N-[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]sulfonylbenzamide
• PubChem CID: 91591325
• Molecular Formula: C17H19N7O7S
• Molecular Weight: 465.45 g/mol
• Exact Mass: 465.11
• IUPAC Name: 2-amino-N-[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]sulfonylbenzamide
• SMILES: Nc1ccccc1C(=O)NS(=O)(=O)c1nc(N)c2ncn([C@@H]3O[C@H](CO)C(O)C3O)c2n1
• InChI: InChI=1S/C17H19N7O7S/c18-8-4-2-1-3-7(8)15(28)23-32(29,30)17-21-13(19)10-14(22-17)24(6-20-10)16-12(27)11(26)9(5-25)31-16/h1-4,6,9,11-12,16,25-27H,5,18H2,(H,23,28)(H2,19,21,22)/t9-,11?,12?,16-/m1/s1
• InChIKey: NZEAPFKJZRCHGA-ZDAQOXLSSA-N
• XLogP: -2.28
• TPSA: 228.80 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	465.45
LogP ≤ 5	-2.28
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]sulfonylbenzamide?

The IUPAC name of 2-amino-N-[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]sulfonylbenzamide (CID 91591325) is 2-amino-N-[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]sulfonylbenzamide.

What is the SMILES notation for 2-amino-N-[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]sulfonylbenzamide?

The canonical SMILES for 2-amino-N-[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]sulfonylbenzamide is Nc1ccccc1C(=O)NS(=O)(=O)c1nc(N)c2ncn([C@@H]3O[C@H](CO)C(O)C3O)c2n1.

What is the InChIKey of 2-amino-N-[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]sulfonylbenzamide?

The InChIKey is NZEAPFKJZRCHGA-ZDAQOXLSSA-N. The full InChI is InChI=1S/C17H19N7O7S/c18-8-4-2-1-3-7(8)15(28)23-32(29,30)17-21-13(19)10-14(22-17)24(6-20-10)16-12(27)11(26)9(5-25)31-16/h1-4,6,9,11-12,16,25-27H,5,18H2,(H,23,28)(H2,19,21,22)/t9-,11?,12?,16-/m1/s1.

What are the key properties of 2-amino-N-[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]sulfonylbenzamide?

2-amino-N-[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]sulfonylbenzamide has a molecular weight of 465.45 g/mol, XLogP of -2.28, 5 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]sulfonylbenzamide is sourced from PubChem (CID 91591325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).