(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-{1-hydroxy-2-[(2H3)methylamino]ethyl}phenoxy)oxane-2-carboxylic acid

• ChemBase编号: 176549
• 分子式: C15H21NO8
• 平均质量: 343.32914
• 单一同位素质量: 343.12671664
• SMILES: c1c(cc(cc1)C(CNC)O)O[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)C(=O)O)O)O)O
• Canonical SMILES: CNCC(c1cccc(c1)O[C@@H]1O[C@@H](C(=O)O)[C@H]([C@@H]([C@@H]1O)O)O)O
• InChI: InChI=1S/C15H21NO8/c1-16-6-9(17)7-3-2-4-8(5-7)23-15-12(20)10(18)11(19)13(24-15)14(21)22/h2-5,9-13,15-20H,6H2,1H3,(H,21,22)/t9?,10-,11-,12+,13-,15+/m0/s1
• InChIKey: DMVJUYDQYGHJIC-WLCDGYCFSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-{1-hydroxy-2-[(^2H₃)methylamino]ethyl}phenoxy)oxane-2-carboxylic acid
• IUPAC传统名: (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-{1-hydroxy-2-[(^2H₃)methylamino]ethyl}phenoxy)oxane-2-carboxylic acid
• 别名: Phenylephrine-d3 Glucuronide

登记号

• PubChem SID: 164232459
• PubChem CID: 71751612

理论计算性质

• Acid pKa: 2.876884
• 质子受体: 9
• 质子供体: 6
• LogD (pH = 5.5): -3.822458
• LogD (pH = 7.4): -3.8257136
• Log P: -3.8219855
• 摩尔折射率: 79.2612 cm^3
• 极化性: 32.25379 Å^3
• 极化表面积: 148.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

详细说明

Toronto Research Chemicals - P320652

Metabolite of labelled Phenylephrine.