(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2H5)phenylamino]oxane-2-carboxylic acid

• ChemBase编号: 160707
• 分子式: C12H15NO6
• 平均质量: 269.2506
• 单一同位素质量: 269.08993721
• SMILES: [C@@H]1([C@@H]([C@@H]([C@@H](O[C@H]1C(=O)O)Nc1ccccc1)O)O)O
• Canonical SMILES: OC(=O)[C@@H]1O[C@@H](Nc2ccccc2)[C@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C12H15NO6/c14-7-8(15)10(12(17)18)19-11(9(7)16)13-6-4-2-1-3-5-6/h1-5,7-11,13-16H,(H,17,18)/t7-,8-,9+,10-,11+/m0/s1
• InChIKey: SPTXZDAXCOTKFR-QUARPLMYSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(^2H₅)phenylamino]oxane-2-carboxylic acid
• IUPAC传统名: (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(^2H₅)phenylamino]oxane-2-carboxylic acid
• 别名: 1-Deoxy-1-(phenylamino-d5)-β-D-glucopyranuronic Acid; Aniline-d5 β-D-Glucuronide

登记号

• PubChem SID: 162254842
• PubChem CID: 71313441

理论计算性质

• Acid pKa: 3.6966448
• 质子受体: 7
• 质子供体: 5
• LogD (pH = 5.5): -2.449712
• LogD (pH = 7.4): -3.954492
• Log P: -0.64766365
• 摩尔折射率: 63.7813 cm^3
• 极化性: 25.039955 Å^3
• 极化表面积: 119.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - A662502

A labelled metabolite of Aniline. Arylamines are predominantly conjugated by constitutive enzyme forms in the liver.

参考文献

• Axelrod, J., et al.: J. Biol. Chem., 232 835 (1958)
• Lilienblum, W., et al.: Biochem. Pharmacol., 33, 2041 (1958)