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

C17H17N7O9S — CID 91406023

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

N-[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]sulfonyl-2-nitrobenzamide (PubChem CID 91406023) has the molecular formula C17H17N7O9S and a molecular weight of 495.43 g/mol. Its IUPAC name is N-[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]sulfonyl-2-nitrobenzamide.

Molecular Properties

• Compound Name: N-[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]sulfonyl-2-nitrobenzamide
• PubChem CID: 91406023
• Molecular Formula: C17H17N7O9S
• Molecular Weight: 495.43 g/mol
• Exact Mass: 495.08
• IUPAC Name: N-[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]sulfonyl-2-nitrobenzamide
• SMILES: Nc1nc(S(=O)(=O)NC(=O)c2ccccc2[N+](=O)[O-])nc2c1ncn2[C@@H]1O[C@H](CO)C(O)C1O
• InChI: InChI=1S/C17H17N7O9S/c18-13-10-14(23(6-19-10)16-12(27)11(26)9(5-25)33-16)21-17(20-13)34(31,32)22-15(28)7-3-1-2-4-8(7)24(29)30/h1-4,6,9,11-12,16,25-27H,5H2,(H,22,28)(H2,18,20,21)/t9-,11?,12?,16-/m1/s1
• InChIKey: NHLMEQKFAIEDCC-ZDAQOXLSSA-N
• XLogP: -1.95
• TPSA: 245.92 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.43
LogP ≤ 5	-1.95
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]sulfonyl-2-nitrobenzamide (CID 91406023) is N-[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]sulfonyl-2-nitrobenzamide.

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

The canonical SMILES for N-[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]sulfonyl-2-nitrobenzamide is Nc1nc(S(=O)(=O)NC(=O)c2ccccc2[N+](=O)[O-])nc2c1ncn2[C@@H]1O[C@H](CO)C(O)C1O.

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

The InChIKey is NHLMEQKFAIEDCC-ZDAQOXLSSA-N. The full InChI is InChI=1S/C17H17N7O9S/c18-13-10-14(23(6-19-10)16-12(27)11(26)9(5-25)33-16)21-17(20-13)34(31,32)22-15(28)7-3-1-2-4-8(7)24(29)30/h1-4,6,9,11-12,16,25-27H,5H2,(H,22,28)(H2,18,20,21)/t9-,11?,12?,16-/m1/s1.

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

N-[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]sulfonyl-2-nitrobenzamide has a molecular weight of 495.43 g/mol, XLogP of -1.95, 6 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]sulfonyl-2-nitrobenzamide is sourced from PubChem (CID 91406023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).