methyl (2S,3S,4S,5R,6S)-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]-3,4,5-trihydroxyoxane-2-carboxylate

• ChemBase编号: 177336
• 分子式: C27H31FN6O11
• 平均质量: 634.5670432
• 单一同位素质量: 634.20348406
• SMILES: O1[C@H]([C@H]([C@H]([C@@H]([C@@H]1C(=O)OC)O)O)O)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]1O)O)O
• InChI: InChI=1S/C27H31FN6O11/c1-11-32-33-22(43-11)21(39)31-27(2,3)26-30-14(20(38)29-10-12-6-8-13(28)9-7-12)18(23(40)34(26)4)44-25-17(37)15(35)16(36)19(45-25)24(41)42-5/h6-9,15-17,19,25,35-37H,10H2,1-5H3,(H,29,38)(H,31,39)/t15-,16-,17+,19-,25+/m0/s1
• InChIKey: UXGQANOYWVAAJK-GTSDBNFCSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,3S,4S,5R,6S)-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]-3,4,5-trihydroxyoxane-2-carboxylate
• IUPAC传统名: methyl (2S,3S,4S,5R,6S)-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]-3,4,5-trihydroxyoxane-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 β-D-Glucopyranosiduronic Acid Methyl Ester; Raltegravir β-D-Glucuronide Methyl Ester

登记号

• PubChem SID: 164233246
• PubChem CID: 71751955

理论计算性质

• Acid pKa: 11.696543
• 质子受体: 12
• 质子供体: 5
• LogD (pH = 5.5): -2.2231932
• LogD (pH = 7.4): -2.223213
• Log P: -2.2231927
• 摩尔折射率: 149.6415 cm^3
• 极化性: 56.62439 Å^3
• 极化表面积: 235.24 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; Dichloromethane; Methanol
• 外观: Off-White Solid

详细说明

Toronto Research Chemicals - R100320

Protected metabolite of Raltegravir.