N-{1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1,2-dihydropyrimidin-4-yl}benzamide

• ChemBase ID: 795719
• Molecular Formular: C16H17N3O6
• Molecular Mass: 347.32268
• Monoisotopic Mass: 347.11173528
• SMILES: c1(ccccc1)C(=O)Nc1ccn(c(=O)n1)C1OC(C(C1O)O)CO
• Canonical SMILES: OCC1OC(C(C1O)O)n1ccc(nc1=O)NC(=O)c1ccccc1
• InChI: InChI=1S/C16H17N3O6/c20-8-10-12(21)13(22)15(25-10)19-7-6-11(18-16(19)24)17-14(23)9-4-2-1-3-5-9/h1-7,10,12-13,15,20-22H,8H2,(H,17,18,23,24)
• InChIKey: BNXBRFDWSPXODM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1,2-dihydropyrimidin-4-yl}benzamide
• IUPAC Traditional name: cytidine, N-benzoyl-
• Synonyms: N-(1-(3,4-Dihydroxy-5-(hydroxyMethyl)tetrahydrofuran-2-yl)-2-oxo-1,2-dihydropyriMidin-4-yl)benzaMide

Database IDs

• CAS Number: 13089-48-0

CALCULATED PROPERTIES

• Acid pKa: 12.403895
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -1.0119013
• LogD (pH = 7.4): -1.0119053
• Log P: -1.0119013
• Molar Refractivity: 84.6591 cm^3
• Polarizability: 32.692543 Å^3
• Polar Surface Area: 131.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%