pentyl N-{1-[(2R,3S,5R)-3-{[(2S,3S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]oxy}-4-hydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxo-1,2-dihydropyrimidin-4-yl}carbamate

• ChemBase编号: 166005
• 分子式: C20H30FN3O9
• 平均质量: 475.4653032
• 单一同位素质量: 475.19660778
• SMILES: [C@@H]1(C([C@H](O[C@H]1n1cc(c(nc1=O)NC(=O)OCCCCC)F)C)O)O[C@H]1[C@H](C([C@H](O1)C)O)O
• Canonical SMILES: CCCCCOC(=O)Nc1nc(=O)n(cc1F)[C@@H]1O[C@@H](C([C@@H]1O[C@@H]1O[C@@H](C([C@@H]1O)O)C)O)C
• InChI: InChI=1S/C20H30FN3O9/c1-4-5-6-7-30-20(29)23-16-11(21)8-24(19(28)22-16)17-15(13(26)10(3)31-17)33-18-14(27)12(25)9(2)32-18/h8-10,12-15,17-18,25-27H,4-7H2,1-3H3,(H,22,23,28,29)/t9-,10-,12?,13?,14+,15+,17-,18+/m1/s1
• InChIKey: BFJRATXGRKMYFE-DAUFELGXSA-N

名称和登记号

名称

• IUPAC标准名: pentyl N-{1-[(2R,3S,5R)-3-{[(2S,3S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]oxy}-4-hydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxo-1,2-dihydropyrimidin-4-yl}carbamate
• IUPAC传统名: pentyl N-{1-[(2R,3S,5R)-3-{[(2S,3S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]oxy}-4-hydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl}carbamate
• 别名: [1-[5’-Deoxy-2-O-(5’-deoxy-β-D-ribofuranosyl)-β-D-ribofuranosyl]-5-fluoro-2-oxo-1,2-dihydropyrimidin-4-yl]carbamic Acid Pentyl Ester; 5'-Deoxy-2'-O-(5-deoxy-β-D-ribofuranosyl)-5-fluoro-N-[(pentyloxy)carbonyl]cytidine; 2'-O-(5'-Deoxy-β-D-ribofuranosyl) Capecitabine

登记号

• CAS号: 1262133-66-3
• PubChem SID: 162260138
• PubChem CID: 71315506

理论计算性质

• Acid pKa: 8.226074
• 质子受体: 9
• 质子供体: 4
• LogD (pH = 5.5): 0.6737231
• LogD (pH = 7.4): 0.6213576
• Log P: 0.67444533
• 摩尔折射率: 107.6531 cm^3
• 极化性: 43.028755 Å^3
• 极化表面积: 159.38 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: White to Off-White Solid
• 熔点: 80-82°C

安全信息

• 保存条件: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - D251000

Capecitabine (C175650) impurity.