(2R,3R,4R,5R)-4-(acetyloxy)-5-[5-fluoro-2-oxo-4-({[(2H11)pentyloxy]carbonyl}amino)-1,2-dihydropyrimidin-1-yl]-2-methyloxolan-3-yl acetate

• ChemBase编号: 166765
• 分子式: C19H26FN3O8
• 平均质量: 443.4234432
• 单一同位素质量: 443.17039303
• SMILES: [C@H]1([C@@H]([C@H](O[C@H]1n1c(=O)nc(c(c1)F)NC(=O)OCCCCC)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CCCCCOC(=O)Nc1nc(=O)n(cc1F)[C@@H]1O[C@@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)C
• InChI: InChI=1S/C19H26FN3O8/c1-5-6-7-8-28-19(27)22-16-13(20)9-23(18(26)21-16)17-15(31-12(4)25)14(10(2)29-17)30-11(3)24/h9-10,14-15,17H,5-8H2,1-4H3,(H,21,22,26,27)/t10-,14-,15-,17-/m1/s1
• InChIKey: WMJHGZFQHPCWQZ-GWBBYGMBSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,4R,5R)-4-(acetyloxy)-5-[5-fluoro-2-oxo-4-({[(^2H₁₁)pentyloxy]carbonyl}amino)-1,2-dihydropyrimidin-1-yl]-2-methyloxolan-3-yl acetate
• IUPAC传统名: (2R,3R,4R,5R)-4-(acetyloxy)-5-[5-fluoro-2-oxo-4-({[(^2H₁₁)pentyloxy]carbonyl}amino)pyrimidin-1-yl]-2-methyloxolan-3-yl acetate
• 别名: 5'-Deoxy-5-fluoro-N-[(pentyloxy)carbonyl]cytidine-d11 2',3'-Diacetate; [1-(2,3-Di-O-acetyl-5-deoxy-β-D-ribofuranosyl)-5-fluoro-1,2-dihydro-2-oxo-4-pyrimidinyl]carbamic Acid Pentyl Ester-d11; 2',3'-Di-O-acetyl-5'-deoxy-5-fluoro-N4-(pentoxy-d11-carbonxyl)cytidine

登记号

• PubChem SID: 162260898
• PubChem CID: 71315871

理论计算性质

• Acid pKa: 8.226116
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6495647
• LogD (pH = 7.4): 1.5972055
• Log P: 1.6502869
• 摩尔折射率: 101.049 cm^3
• 极化性: 40.15214 Å^3
• 极化表面积: 132.83 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Ether
• 外观: Clear Viscous Oil

安全信息

• 保存条件: -20°C Freezer