(2R,3R,4R,5R)-4-(benzoyloxy)-5-[(benzoyloxy)methyl]-2-(5-fluoro-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-3-yl benzoate

• ChemBase编号: 186952
• 分子式: C30H23FN2O9
• 平均质量: 574.5100232
• 单一同位素质量: 574.13875855
• SMILES: n1([C@H]2[C@@H]([C@@H]([C@H](O2)COC(=O)c2ccccc2)OC(=O)c2ccccc2)OC(=O)c2ccccc2)c(=O)[nH]c(=O)c(c1)F
• Canonical SMILES: O=C(c1ccccc1)O[C@@H]1[C@@H](COC(=O)c2ccccc2)O[C@H]([C@@H]1OC(=O)c1ccccc1)n1cc(F)c(=O)[nH]c1=O
• InChI: InChI=1S/C30H23FN2O9/c31-21-16-33(30(38)32-25(21)34)26-24(42-29(37)20-14-8-3-9-15-20)23(41-28(36)19-12-6-2-7-13-19)22(40-26)17-39-27(35)18-10-4-1-5-11-18/h1-16,22-24,26H,17H2,(H,32,34,38)/t22-,23-,24-,26-/m1/s1
• InChIKey: JJFICUPIRKNFIU-PMHJDTQVSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,4R,5R)-4-(benzoyloxy)-5-[(benzoyloxy)methyl]-2-(5-fluoro-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-3-yl benzoate
• IUPAC传统名: (2R,3R,4R,5R)-4-(benzoyloxy)-5-[(benzoyloxy)methyl]-2-(5-fluoro-2,4-dioxo-3H-pyrimidin-1-yl)oxolan-3-yl benzoate

登记号

• PubChem SID: 164242862
• PubChem CID: 13827067

理论计算性质

• Acid pKa: 7.6741686
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 5.267235
• LogD (pH = 7.4): 5.087496
• Log P: 5.2701
• 摩尔折射率: 142.2345 cm^3
• 极化性: 55.10566 Å^3
• 极化表面积: 137.54 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds