N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-yl]benzamide

C25H24N6O8 — CID 175677260

About N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-yl]benzamide

N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-yl]benzamide (PubChem CID 175677260) has the molecular formula C25H24N6O8 and a molecular weight of 536.50 g/mol. Its IUPAC name is N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-yl]benzamide
• PubChem CID: 175677260
• Molecular Formula: C25H24N6O8
• Molecular Weight: 536.50 g/mol
• Exact Mass: 536.17
• IUPAC Name: N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-yl]benzamide
• SMILES: O=C(Nc1nc(OCCc2ccc([N+](=O)[O-])cc2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1)c1ccccc1
• InChI: InChI=1S/C25H24N6O8/c32-12-17-19(33)20(34)24(39-17)30-13-26-18-21(30)27-25(28-22(35)15-4-2-1-3-5-15)29-23(18)38-11-10-14-6-8-16(9-7-14)31(36)37/h1-9,13,17,19-20,24,32-34H,10-12H2,(H,27,28,29,35)/t17-,19-,20-,24-/m1/s1
• InChIKey: CRFBWNSZPCRDFC-AGFSROSKSA-N
• XLogP: 1.22
• TPSA: 194.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.50
LogP ≤ 5	1.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-yl]benzamide?

The IUPAC name of N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-yl]benzamide (CID 175677260) is N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-yl]benzamide.

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

The canonical SMILES for N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-yl]benzamide is O=C(Nc1nc(OCCc2ccc([N+](=O)[O-])cc2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1)c1ccccc1.

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

The InChIKey is CRFBWNSZPCRDFC-AGFSROSKSA-N. The full InChI is InChI=1S/C25H24N6O8/c32-12-17-19(33)20(34)24(39-17)30-13-26-18-21(30)27-25(28-22(35)15-4-2-1-3-5-15)29-23(18)38-11-10-14-6-8-16(9-7-14)31(36)37/h1-9,13,17,19-20,24,32-34H,10-12H2,(H,27,28,29,35)/t17-,19-,20-,24-/m1/s1.

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

N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-yl]benzamide has a molecular weight of 536.50 g/mol, XLogP of 1.22, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-yl]benzamide is sourced from PubChem (CID 175677260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).