(2R,3R,4R,5R)-4-(acetyloxy)-5-(4-amino-5-fluoro-2-oxo-1,2-dihydropyrimidin-1-yl)-2-methyloxolan-3-yl acetate

• ChemBase编号: 166761
• 分子式: C13H16FN3O6
• 平均质量: 329.2810432
• 单一同位素质量: 329.10231347
• SMILES: [C@H]1([C@@H]([C@H](O[C@H]1n1c(=O)nc(c(c1)F)N)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)O[C@@H]1[C@H](OC(=O)C)[C@H](O[C@H]1n1cc(F)c(nc1=O)N)C
• InChI: InChI=1S/C13H16FN3O6/c1-5-9(22-6(2)18)10(23-7(3)19)12(21-5)17-4-8(14)11(15)16-13(17)20/h4-5,9-10,12H,1-3H3,(H2,15,16,20)/t5-,9-,10-,12-/m1/s1
• InChIKey: NWJBWNIUGNXJGO-RPULLILYSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,4R,5R)-4-(acetyloxy)-5-(4-amino-5-fluoro-2-oxo-1,2-dihydropyrimidin-1-yl)-2-methyloxolan-3-yl acetate
• IUPAC传统名: (2R,3R,4R,5R)-4-(acetyloxy)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-methyloxolan-3-yl acetate
• 别名: 5'-Deoxy-2',3'-di-O-acetyl-5-fluorocytidine; 5'-Deoxy-5-fluoro-cytidine 2',3'-Diacetate; 2',3'-Di-O-acetyl-5'-deoxy-5-fluorocytidine

登记号

• CAS号: 161599-46-8
• PubChem SID: 162260894
• PubChem CID: 11809635

理论计算性质

• Acid pKa: 19.296844
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.6689136
• LogD (pH = 7.4): -0.6689136
• Log P: -0.6689136
• 摩尔折射率: 71.507 cm^3
• 极化性: 28.36058 Å^3
• 极化表面积: 120.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; DMSO; Hot Ethanol; Methanol
• 外观: White to Off-White Solid
• 熔点: 196-198°C

安全信息

• 保存条件: -20°C Freezer

产品相关信息

• 纯度: 95+%

详细说明

Toronto Research Chemicals - D322500

A metabolite of Capecitabine.