[(2R,3R,4R,5R)-3-(acetyloxy)-5-(6-amino-2-fluoro-9H-purin-9-yl)-4-(trifluoromethanesulfonyloxy)oxolan-2-yl]methyl acetate

• ChemBase编号: 291343
• 分子式: C15H15F4N5O8S
• 平均质量: 501.3669128
• 单一同位素质量: 501.05774635
• SMILES: CC(=O)OC[C@H]1O[C@@H](n2cnc3c(N)nc(F)nc23)[C@H](OS(=O)(=O)C(F)(F)F)[C@@H]1OC(=O)C
• Canonical SMILES: CC(=O)O[C@@H]1[C@@H](COC(=O)C)O[C@H]([C@@H]1OS(=O)(=O)C(F)(F)F)n1cnc2c1nc(F)nc2N
• InChI: InChI=1S/C15H15F4N5O8S/c1-5(25)29-3-7-9(30-6(2)26)10(32-33(27,28)15(17,18)19)13(31-7)24-4-21-8-11(20)22-14(16)23-12(8)24/h4,7,9-10,13H,3H2,1-2H3,(H2,20,22,23)/t7-,9-,10-,13-/m1/s1
• InChIKey: PNVRDBIJIUYDQP-QYVSTXNMSA-N

名称和登记号

名称

• IUPAC标准名: [(2R,3R,4R,5R)-3-(acetyloxy)-5-(6-amino-2-fluoro-9H-purin-9-yl)-4-(trifluoromethanesulfonyloxy)oxolan-2-yl]methyl acetate
• IUPAC传统名: [(2R,3R,4R,5R)-3-(acetyloxy)-5-(6-amino-2-fluoropurin-9-yl)-4-(trifluoromethanesulfonyloxy)oxolan-2-yl]methyl acetate
• 别名: ((2R,3R,4R,5R)-3-Acetoxy-5-(6-amino-2-fluoro-9H-purin-9-yl)-4-(((trifluoromethyl)sulfonyl)oxy)tetrahydrofuran-2-yl)methyl acetate

登记号

• CAS号: 161109-76-8
• MDL号: MFCD11045042
• PubChem SID: 180676874
• PubChem CID: 22869878

理论计算性质

• Acid pKa: 17.618053
• 质子受体: 9
• 质子供体: 1
• LogD (pH = 5.5): 1.4568167
• LogD (pH = 7.4): 1.4568229
• Log P: 1.4568229
• 摩尔折射率: 95.5651 cm^3
• 极化性: 38.046352 Å^3
• 极化表面积: 174.82 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

产品相关信息

• 纯度: 95+%