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

• ChemBase ID: 103049
• Molecular Formular: C16H17N3O5
• Molecular Mass: 331.32328
• Monoisotopic Mass: 331.11682066
• SMILES: OCC1OC(CC1O)n1ccc(NC(=O)c2ccccc2)nc1=O
• Canonical SMILES: OCC1OC(CC1O)n1ccc(nc1=O)NC(=O)c1ccccc1
• InChI: InChI=1S/C16H17N3O5/c20-9-12-11(21)8-14(24-12)19-7-6-13(18-16(19)23)17-15(22)10-4-2-1-3-5-10/h1-7,11-12,14,20-21H,8-9H2,(H,17,18,22,23)
• InChIKey: MPSJHJFNKMUKCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1,2-dihydropyrimidin-4-yl}benzamide
• IUPAC Traditional name: cytidine, N-benzoyl-2'-deoxy-
• Synonyms: dC-N-Bz; N^4-BENZOYL-2'-DEOXYCYTIDINE

Database IDs

• CAS Number: 4836-13-9
• EC Number: 225-421-9
• PubChem SID: 162090181
• PubChem CID: 355456

CALCULATED PROPERTIES

• Acid pKa: 12.894345
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.111263245
• LogD (pH = 7.4): -0.11126439
• Log P: -0.11126314
• Molar Refractivity: 83.1484 cm^3
• Polarizability: 32.015003 Å^3
• Polar Surface Area: 111.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C

DETAILS

MP Biomedicals - 02150446

Crystalline
Intermediate for oligonucleotide synthesis.