2-{[(2S,3R,4R)-2,3,4-trihydroxy-5-(phosphonooxy)pentyl]amino}benzoic acid

• ChemBase编号: 3211
• 分子式: C12H18NO9P
• 平均质量: 351.246381
• 单一同位素质量: 351.07191779
• SMILES: O[C@@H](CNc1ccccc1C(=O)O)[C@@H](O)[C@H](O)COP(=O)(O)O
• Canonical SMILES: O[C@H]([C@H]([C@@H](COP(=O)(O)O)O)O)CNc1ccccc1C(=O)O
• InChI: InChI=1S/C12H18NO9P/c14-9(11(16)10(15)6-22-23(19,20)21)5-13-8-4-2-1-3-7(8)12(17)18/h1-4,9-11,13-16H,5-6H2,(H,17,18)(H2,19,20,21)/t9-,10+,11+/m0/s1
• InChIKey: AULMJMUNCOBRHC-HBNTYKKESA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2S,3R,4R)-2,3,4-trihydroxy-5-(phosphonooxy)pentyl]amino}benzoic acid
• IUPAC传统名: 2-{[(2S,3R,4R)-2,3,4-trihydroxy-5-(phosphonooxy)pentyl]amino}benzoic acid
• 别名: 1-(O-Carboxy-Phenylamino)-1-Deoxy-D-Ribulose-5-Phosphate

登记号

• PubChem SID: 160966654; 46507680
• PubChem CID: 46936710

理论计算性质

JChem

• Acid pKa: 1.7495546
• 质子受体: 9
• 质子供体: 7
• LogD (pH = 5.5): -4.280466
• LogD (pH = 7.4): -6.9468703
• Log P: -1.5581508
• 摩尔折射率: 78.5607 cm^3
• 极化性: 30.157927 Å^3
• 极化表面积: 176.78 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: -1.16
• LOG S: -2.19
• 溶解度: 2.29e+00 g/l

详细说明

DrugBank - DB03543

Drug information: experimental