N-(9H-purin-6-yl)furan-2-carboxamide

• ChemBase ID: 191793
• Molecular Formular: C10H7N5O2
• Molecular Mass: 229.19488
• Monoisotopic Mass: 229.05997449
• SMILES: c12c(NC(=O)c3occc3)ncnc1[nH]cn2
• Canonical SMILES: O=C(c1ccco1)Nc1ncnc2c1nc[nH]2
• InChI: InChI=1S/C10H7N5O2/c16-10(6-2-1-3-17-6)15-9-7-8(12-4-11-7)13-5-14-9/h1-5H,(H2,11,12,13,14,15,16)
• InChIKey: ZJIIXWGMVBZOMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(9H-purin-6-yl)furan-2-carboxamide
• IUPAC Traditional name: N-(9H-purin-6-yl)furan-2-carboxamide

Database IDs

• PubChem SID: 164247703
• PubChem CID: 736207

CALCULATED PROPERTIES

• Acid pKa: 7.1659603
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.4387884
• LogD (pH = 7.4): 0.048431017
• Log P: 0.45004466
• Molar Refractivity: 59.8233 cm^3
• Polarizability: 21.764977 Å^3
• Polar Surface Area: 96.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds