(2R,3R,4R,5R)-4-{[(2S,3R,4R,5R)-3,4-bis(acetyloxy)-5-methyloxolan-2-yl]oxy}-5-(5-fluoro-2-oxo-4-{[(pentyloxy)carbonyl]amino}-1,2-dihydropyrimidin-1-yl)-2-methyloxolan-3-yl benzoate

• ChemBase编号: 166004
• 分子式: C31H38FN3O12
• 平均质量: 663.6447232
• 单一同位素质量: 663.24395189
• SMILES: [C@H]1([C@@H]([C@H](O[C@H]1n1cc(c(nc1=O)NC(=O)OCCCCC)F)C)OC(=O)c1ccccc1)O[C@H]1[C@@H]([C@@H]([C@H](O1)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CCCCCOC(=O)Nc1nc(=O)n(cc1F)[C@@H]1O[C@@H]([C@H]([C@H]1O[C@@H]1O[C@@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)C)OC(=O)c1ccccc1)C
• InChI: InChI=1S/C31H38FN3O12/c1-6-7-11-14-41-31(40)34-26-21(32)15-35(30(39)33-26)27-24(22(16(2)42-27)46-28(38)20-12-9-8-10-13-20)47-29-25(45-19(5)37)23(17(3)43-29)44-18(4)36/h8-10,12-13,15-17,22-25,27,29H,6-7,11,14H2,1-5H3,(H,33,34,39,40)/t16-,17-,22-,23-,24-,25-,27-,29+/m1/s1
• InChIKey: VVSXOLXGFJLBGO-JLMJLQDOSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,4R,5R)-4-{[(2S,3R,4R,5R)-3,4-bis(acetyloxy)-5-methyloxolan-2-yl]oxy}-5-(5-fluoro-2-oxo-4-{[(pentyloxy)carbonyl]amino}-1,2-dihydropyrimidin-1-yl)-2-methyloxolan-3-yl benzoate
• IUPAC传统名: (2R,3R,4R,5R)-4-{[(2S,3R,4R,5R)-3,4-bis(acetyloxy)-5-methyloxolan-2-yl]oxy}-5-(5-fluoro-2-oxo-4-{[(pentyloxy)carbonyl]amino}pyrimidin-1-yl)-2-methyloxolan-3-yl benzoate
• 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; 2'-O-(5'-Deoxy-2,3-diacetyl-β-D-ribofuranosyl) Capecitabine 3-Benzoate

登记号

• PubChem SID: 162260137
• PubChem CID: 71315505

理论计算性质

• Acid pKa: 8.226116
• 质子受体: 9
• 质子供体: 1
• LogD (pH = 5.5): 4.051274
• LogD (pH = 7.4): 3.9989147
• Log P: 4.0519958
• 摩尔折射率: 155.7781 cm^3
• 极化性: 62.191936 Å^3
• 极化表面积: 177.59 Å^2
• 可自由旋转的化学键: 16
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Methanol
• 外观: Light Yellow Gum

详细说明

Toronto Research Chemicals - D250995

Capecitabine (C175650) impurity.