(2R,4S,5R)-4-(benzoyloxy)-5-[(benzoyloxy)methyl]-3-fluorooxolan-2-yl benzoate

• ChemBase编号: 165945
• 分子式: C26H21FO7
• 平均质量: 464.4391432
• 单一同位素质量: 464.12713123
• SMILES: C1(F)[C@H](O[C@@H]([C@@H]1OC(=O)c1ccccc1)COC(=O)c1ccccc1)OC(=O)c1ccccc1
• Canonical SMILES: FC1[C@H](O[C@@H]([C@@H]1OC(=O)c1ccccc1)COC(=O)c1ccccc1)OC(=O)c1ccccc1
• InChI: InChI=1S/C26H21FO7/c27-21-22(33-24(29)18-12-6-2-7-13-18)20(16-31-23(28)17-10-4-1-5-11-17)32-26(21)34-25(30)19-14-8-3-9-15-19/h1-15,20-22,26H,16H2/t20-,21?,22+,26-/m1/s1
• InChIKey: JOAHVPNLVYCSAN-PPTKZWKYSA-N

名称和登记号

名称

• IUPAC标准名: (2R,4S,5R)-4-(benzoyloxy)-5-[(benzoyloxy)methyl]-3-fluorooxolan-2-yl benzoate
• IUPAC传统名: (2R,4S,5R)-4-(benzoyloxy)-5-[(benzoyloxy)methyl]-3-fluorooxolan-2-yl benzoate
• 别名: 2-Deoxy-2-fluoro-α-D-arabinofuranose 1,3,5-Tribenzoate; 2'-Fluoro-2'-deoxy-1,3,5-tri-O-benzoyl-α-D-arabinofuranose; 2-Deoxy-2-fluoro-1,3,5-tri-O-benzoyl-α-D-arabinofuranose

登记号

• CAS号: 97614-43-2
• PubChem SID: 162260078
• PubChem CID: 71315471

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 6.074787
• LogD (pH = 7.4): 6.074787
• Log P: 6.074787
• 摩尔折射率: 117.7348 cm^3
• 极化性: 46.177628 Å^3
• 极化表面积: 88.13 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform
• 外观: White Solid
• 熔点: 74-77°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - D235500

Clofarabine intermediate.

参考文献

• Williams, A., et al.: Biochem., 48, 11994 (2009)
• Pathak, A., et al.: Bioorg. Med. Chem., 17, 872 (2009)