N-{9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-6,9-dihydro-3H-purin-2-yl}benzamide

• ChemBase ID: 153564
• Molecular Formular: C17H17N5O6
• Molecular Mass: 387.34678
• Monoisotopic Mass: 387.11788329
• SMILES: c1ccc(cc1)C(=O)Nc1[nH]c2c(c(=O)n1)ncn2C1C(C(C(O1)CO)O)O
• Canonical SMILES: OCC1OC(C(C1O)O)n1cnc2c1[nH]c(NC(=O)c1ccccc1)nc2=O
• InChI: InChI=1S/C17H17N5O6/c23-6-9-11(24)12(25)16(28-9)22-7-18-10-13(22)19-17(21-15(10)27)20-14(26)8-4-2-1-3-5-8/h1-5,7,9,11-12,16,23-25H,6H2,(H2,19,20,21,26,27)
• InChIKey: WZKJANWNNBJHRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-6,9-dihydro-3H-purin-2-yl}benzamide
• IUPAC Traditional name: N-{9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-3H-purin-2-yl}benzamide
• Synonyms: N2-Benzoylguanosine

Database IDs

• CAS Number: 3676-72-0
• PubChem SID: 162247703
• PubChem CID: 367651

CALCULATED PROPERTIES

• Acid pKa: 7.1787915
• H Acceptors: 9
• H Donor: 5
• LogD (pH = 5.5): -0.40345442
• LogD (pH = 7.4): -0.40299717
• Log P: -0.40299132
• Molar Refractivity: 94.302 cm^3
• Polarizability: 35.70354 Å^3
• Polar Surface Area: 158.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C

Product Information

• Empirical Formula (Hill Notation): C17H17N5O6