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

• ChemBase编号: 795719
• 分子式: C16H17N3O6
• 平均质量: 347.32268
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: N-{1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1,2-dihydropyrimidin-4-yl}benzamide
• IUPAC传统名: cytidine, N-benzoyl-
• 别名: N-(1-(3,4-Dihydroxy-5-(hydroxyMethyl)tetrahydrofuran-2-yl)-2-oxo-1,2-dihydropyriMidin-4-yl)benzaMide

登记号

• CAS号: 13089-48-0

理论计算性质

• Acid pKa: 12.403895
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -1.0119013
• LogD (pH = 7.4): -1.0119053
• Log P: -1.0119013
• 摩尔折射率: 84.6591 cm^3
• 极化性: 32.692543 Å^3
• 极化表面积: 131.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%