(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{4-oxo-6-[(2,2-2H2)propyl]-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-1-yl}oxane-2-carboxylic acid

• ChemBase编号: 177064
• 分子式: C13H18N2O7S
• 平均质量: 346.35622
• 单一同位素质量: 346.08347193
• SMILES: [C@@H]1([C@@H]([C@@H]([C@@H](O[C@H]1C(=O)O)n1c(=S)[nH]c(=O)cc1CCC)O)O)O
• Canonical SMILES: CCCc1cc(=O)[nH]c(=S)n1[C@@H]1O[C@@H](C(=O)O)[C@H]([C@@H]([C@@H]1O)O)O
• InChI: InChI=1S/C13H18N2O7S/c1-2-3-5-4-6(16)14-13(23)15(5)11-9(19)7(17)8(18)10(22-11)12(20)21/h4,7-11,17-19H,2-3H2,1H3,(H,20,21)(H,14,16,23)/t7-,8-,9+,10-,11+/m0/s1
• InChIKey: FRRSJAKAIDIIKX-QUARPLMYSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{4-oxo-6-[(2,2-^2H₂)propyl]-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-1-yl}oxane-2-carboxylic acid
• IUPAC传统名: (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{4-oxo-6-[(2,2-^2H₂)propyl]-2-sulfanylidene-3H-pyrimidin-1-yl}oxane-2-carboxylic acid
• 别名: 1-Deoxy-1-(3,4-dihydro-4-oxo-6-(propyl-d5)-2-thioxo-1(2H)-pyrimidinyl)- β-D-Glucopyranuronic Acid Sodium Salt; Propylthiouracil-d5 N-β-D-Glucuronide Sodium Salt

登记号

• PubChem SID: 164232974
• PubChem CID: 71751856

理论计算性质

• Acid pKa: 3.6890817
• 质子受体: 7
• 质子供体: 5
• LogD (pH = 5.5): -2.4769797
• LogD (pH = 7.4): -4.073522
• Log P: -0.6662692
• 摩尔折射率: 81.3305 cm^3
• 极化性: 32.044518 Å^3
• 极化表面积: 139.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - P838317

A labelled metabolite of Propylthiouracil.

参考文献

• Lindsay, R. H., et al.: J. Pharm. Sci., 63 1383 (1974)Taurog, A., et al.: Endocrinology, 122, 592 (1988)