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

• ChemBase编号: 165937
• 分子式: C15H22FN3O6
• 平均质量: 359.3500832
• 单一同位素质量: 359.14926366
• SMILES: [C@H]1(C([C@@H](O[C@@H]1C)n1c(=O)nc(c(c1)F)NC(=O)OCC(CC)C)O)O
• Canonical SMILES: CCC(COC(=O)Nc1nc(=O)n(cc1F)[C@@H]1O[C@@H]([C@@H](C1O)O)C)C
• InChI: InChI=1S/C15H22FN3O6/c1-4-7(2)6-24-15(23)18-12-9(16)5-19(14(22)17-12)13-11(21)10(20)8(3)25-13/h5,7-8,10-11,13,20-21H,4,6H2,1-3H3,(H,17,18,22,23)/t7?,8-,10+,11?,13-/m1/s1
• InChIKey: WBAXSXXYPPILCT-XKXYLUACSA-N

名称和登记号

名称

• IUPAC标准名: 2-methylbutyl N-{1-[(2R,4R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxo-1,2-dihydropyrimidin-4-yl}carbamate
• IUPAC传统名: 2-methylbutyl N-{1-[(2R,4R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl}carbamate
• 别名: 5'-Deoxy-5-fluoro-N-[(2-methylbutoxy)carbonyl]cytidine

登记号

• CAS号: 910129-15-6
• PubChem SID: 162260070
• PubChem CID: 46780618

理论计算性质

• Acid pKa: 8.225623
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.68771726
• LogD (pH = 7.4): 0.63530236
• Log P: 0.6884402
• 摩尔折射率: 82.6166 cm^3
• 极化性: 32.438602 Å^3
• 极化表面积: 120.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: Off-White Solid
• 熔点: 62-64°C

安全信息

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

详细说明

Toronto Research Chemicals - D235345

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