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

• ChemBase ID: 149821
• Molecular Formular: C16H17N3O4
• Molecular Mass: 315.32388
• Monoisotopic Mass: 315.12190604
• SMILES: c1ccc(cc1)C(=O)Nc1ccn(c(=O)n1)[C@H]1CC[C@H](O1)CO
• Canonical SMILES: OC[C@@H]1CC[C@@H](O1)n1ccc(nc1=O)NC(=O)c1ccccc1
• InChI: InChI=1S/C16H17N3O4/c20-10-12-6-7-14(23-12)19-9-8-13(18-16(19)22)17-15(21)11-4-2-1-3-5-11/h1-5,8-9,12,14,20H,6-7,10H2,(H,17,18,21,22)/t12-,14+/m0/s1
• InChIKey: YGZQYMMFALYKCO-GXTWGEPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1,2-dihydropyrimidin-4-yl}benzamide
• IUPAC Traditional name: N-{1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl}benzamide
• Synonyms: N4-Benzoyl-2′,3′-dideoxycytidine; N4-苯甲酰基-2′,3′-二脱氧胞嘧啶核苷

Database IDs

• CAS Number: 120885-60-1
• MDL Number: MFCD00074988
• PubChem SID: 162243983
• PubChem CID: 678696

CALCULATED PROPERTIES

• Acid pKa: 12.932089
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.5973896
• LogD (pH = 7.4): 0.5973885
• Log P: 0.59738964
• Molar Refractivity: 82.3545 cm^3
• Polarizability: 31.347456 Å^3
• Polar Surface Area: 91.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C16H17N3O4