methyl (2S,3S,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-[(4-{[(4-fluorophenyl)methyl]carbamoyl}-1-methyl-2-{2-[(5-methyl-1,3,4-oxadiazol-2-yl)formamido]propan-2-yl}-6-oxo-1,6-dihydropyrimidin-5-yl)oxy]oxane-2-carboxylate

• ChemBase编号: 177340
• 分子式: C33H37FN6O14
• 平均质量: 760.6770832
• 单一同位素质量: 760.23517811
• SMILES: O1[C@H]([C@H]([C@H]([C@@H]([C@@H]1C(=O)OC)OC(=O)C)OC(=O)C)OC(=O)C)Oc1c(=O)n(c(nc1C(=O)NCc1ccc(cc1)F)C(NC(=O)c1nnc(o1)C)(C)C)C
• Canonical SMILES: COC(=O)[C@@H]1O[C@@H](Oc2c(nc(n(c2=O)C)C(NC(=O)c2nnc(o2)C)(C)C)C(=O)NCc2ccc(cc2)F)[C@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C33H37FN6O14/c1-14-38-39-28(49-14)27(45)37-33(5,6)32-36-20(26(44)35-13-18-9-11-19(34)12-10-18)21(29(46)40(32)7)53-31-25(52-17(4)43)23(51-16(3)42)22(50-15(2)41)24(54-31)30(47)48-8/h9-12,22-25,31H,13H2,1-8H3,(H,35,44)(H,37,45)/t22-,23-,24-,25+,31+/m0/s1
• InChIKey: WXZPKINHMXRUHO-WZLGSLRKSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,3S,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-[(4-{[(4-fluorophenyl)methyl]carbamoyl}-1-methyl-2-{2-[(5-methyl-1,3,4-oxadiazol-2-yl)formamido]propan-2-yl}-6-oxo-1,6-dihydropyrimidin-5-yl)oxy]oxane-2-carboxylate
• IUPAC传统名: methyl (2S,3S,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-[(4-{[(4-fluorophenyl)methyl]carbamoyl}-1-methyl-2-{2-[(5-methyl-1,3,4-oxadiazol-2-yl)formamido]propan-2-yl}-6-oxopyrimidin-5-yl)oxy]oxane-2-carboxylate
• 别名: 4-[[[(4-Fluorophenyl)methyl]amino]carbonyl]-1,6-dihydro-1-methyl-2-[1-methyl-1-[[(5-methyl-1,3,4-oxadiazol-2-yl)carbonyl]amino]ethyl]-6-oxopyrimidin-5-yl 2,3,4-Tri-O-acetyl-β-D-glucopyranosiduronic Acid Methyl Ester; Raltegravir 2,3,4-Tri-O-acetyl-β-D-glucuronide Methyl Ester

登记号

• PubChem SID: 164233250
• PubChem CID: 71751959

理论计算性质

• Acid pKa: 11.8618355
• 质子受体: 12
• 质子供体: 2
• LogD (pH = 5.5): -0.89981675
• LogD (pH = 7.4): -0.8998298
• Log P: -0.8998165
• 摩尔折射率: 177.096 cm^3
• 极化性: 68.19452 Å^3
• 极化表面积: 253.45 Å^2
• 可自由旋转的化学键: 16
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• 外观: Pale Yellow Solid

详细说明

Toronto Research Chemicals - R100330

Protected metabolite of Raltegravir.