potassium 4-({[4-fluoro(1,2,3,4,5,6-13C6)phenyl]methyl}carbamoyl)-1-methyl-2-{2-[(5-methyl-1,3,4-oxadiazol-2-yl)formamido]propan-2-yl}-6-oxo-1,6-dihydropyrimidin-5-olate

• ChemBase编号: 177333
• 分子式: C20H20FKN6O5
• 平均质量: 488.46263223
• 单一同位素质量: 488.1317567
• SMILES: n1c(n(c(=O)c(c1C(=O)NC[13c]1[13cH][13cH][13c]([13cH][13cH]1)F)[O-])C)C(NC(=O)c1nnc(o1)C)(C)C.[K+]
• Canonical SMILES: F[13c]1[13cH][13cH][13c]([13cH][13cH]1)CNC(=O)c1nc(n(c(=O)c1[O-])C)C(NC(=O)c1nnc(o1)C)(C)C.[K+]
• InChI: InChI=1S/C20H21FN6O5.K/c1-10-25-26-17(32-10)16(30)24-20(2,3)19-23-13(14(28)18(31)27(19)4)15(29)22-9-11-5-7-12(21)8-6-11;/h5-8,28H,9H2,1-4H3,(H,22,29)(H,24,30);/q;+1/p-1/i5+1,6+1,7+1,8+1,11+1,12+1
• InChIKey: IFUKBHBISRAZTF-FKEMLERWSA-M

名称和登记号

名称

• IUPAC标准名: potassium 4-({[4-fluoro(1,2,3,4,5,6-^1^3C₆)phenyl]methyl}carbamoyl)-1-methyl-2-{2-[(5-methyl-1,3,4-oxadiazol-2-yl)formamido]propan-2-yl}-6-oxo-1,6-dihydropyrimidin-5-olate
• IUPAC传统名: potassium 4-({[4-fluoro(1,2,3,4,5,6-^1^3C₆)phenyl]methyl}carbamoyl)-1-methyl-2-{2-[(5-methyl-1,3,4-oxadiazol-2-yl)formamido]propan-2-yl}-6-oxopyrimidin-5-olate
• 别名: N-[(4-Fluorophenyl)methyl]-1,6-dihydro-5-hydroxy-1-methyl-2-[1-methyl-1-[[(5-methyl-1,3,4-oxadiazol-2-yl)carbonyl]amino]ethyl]-6-oxo-4-pyrimidinecarboxamide-13C6 Potassium Salt; Raltegravir-13C6 Potassium Salt

登记号

• PubChem SID: 164233243
• PubChem CID: 71751952

理论计算性质

• Acid pKa: 5.617114
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.63454485
• LogD (pH = 7.4): -2.1705122
• Log P: -0.38822657
• 摩尔折射率: 123.142 cm^3
• 极化性: 40.502254 Å^3
• 极化表面积: 152.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - R100304

The labelled analogue of a potent human immunodeficiency virus (HIV) integrase inhibitor. A novel anti-AIDS drug.

参考文献

• Wade, K., et al.: J. Pharmacol. Biomed. Anal., 8, 401 (1990)
• Hazuda, D., et al.: Science, 287, 646 (1990)
• Williams, J., et al.: Drug Metab. Dispos., 32, 1201 (1990)
• Duckett, C., et al.: Xenobiotica, 36, 59 (1990)
• Miners, J., et al.: Biochem. Pharmacol