(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(6-oxo-1-phenyl-1,6-dihydropyridine-3-carbonyloxy)oxane-2-carboxylic acid

• ChemBase编号: 163713
• 分子式: C18H17NO9
• 平均质量: 391.32888
• 单一同位素质量: 391.09033113
• SMILES: [C@@H]1([C@@H]([C@@H](C(O[C@H]1C(=O)O)OC(=O)c1cn(c(=O)cc1)c1ccccc1)O)O)O
• Canonical SMILES: OC(=O)[C@@H]1OC(OC(=O)c2ccc(=O)n(c2)c2ccccc2)[C@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C18H17NO9/c20-11-7-6-9(8-19(11)10-4-2-1-3-5-10)17(26)28-18-14(23)12(21)13(22)15(27-18)16(24)25/h1-8,12-15,18,21-23H,(H,24,25)/t12-,13-,14+,15-,18?/m0/s1
• InChIKey: FJCGEWGRFLWJDE-ZBCYVVTKSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3S,4S,5R)-3,4,5-trihydroxy-6-(6-oxo-1-phenyl-1,6-dihydropyridine-3-carbonyloxy)oxane-2-carboxylic acid
• IUPAC传统名: (2S,3S,4S,5R)-3,4,5-trihydroxy-6-(6-oxo-1-phenylpyridine-3-carbonyloxy)oxane-2-carboxylic acid
• 别名: 1-O-(5-Carboxy-N-phenyl-2-1H-pyridone)-D-glucuronic Acid (1:3 α:β mixture)

登记号

• PubChem SID: 162257848
• PubChem CID: 71314527

理论计算性质

• Acid pKa: 3.2615705
• 质子受体: 8
• 质子供体: 4
• LogD (pH = 5.5): -2.6001751
• LogD (pH = 7.4): -3.8148785
• Log P: -0.38090995
• 摩尔折射率: 91.0174 cm^3
• 极化性: 35.7688 Å^3
• 极化表面积: 153.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMF; DMSO; Hot Methanol; Water
• 外观: Off-White Powder
• 熔点: 156-168°C dec.

详细说明

Toronto Research Chemicals - C181230

A metabolite of Pirfenidone, a new drug to treat patients with kidney disease who have diabetes.