(2R)-2-(aminomethyl)-3-(carboxymethyl)-2,4-dihydroxy-5-oxo-2,5-dihydro-1H-imidazol-3-ium

• ChemBase编号: 1568
• 分子式: C6H10N3O5+
• 平均质量: 204.1607
• 单一同位素质量: 204.06204544
• SMILES: NC[C@@]1(O)NC(=O)C(=[N+]1CC(=O)O)O
• Canonical SMILES: NC[C@@]1(O)NC(=O)C(=[N+]1CC(=O)O)O
• InChI: InChI=1S/C6H9N3O5/c7-2-6(14)8-4(12)5(13)9(6)1-3(10)11/h14H,1-2,7H2,(H2,8,10,11,12)/p+1/t6-/m1/s1
• InChIKey: IMYOMVNQPPPJHU-ZCFIWIBFSA-O

名称和登记号

名称

• IUPAC标准名: (2R)-2-(aminomethyl)-3-(carboxymethyl)-2,4-dihydroxy-5-oxo-2,5-dihydro-1H-imidazol-3-ium
• IUPAC传统名: (2R)-2-(aminomethyl)-1-(carboxymethyl)-2,5-dihydroxy-4-oxo-3H-imidazol-1-ium
• 别名: (2r)-2-(Aminomethyl)-2,4-Dihydroxy-5-Oxo-3-(2-Oxoethyl)-2,5-Dihydro-1h-Imidazol-3-Ium

登记号

• PubChem SID: 160965025; 46507549
• PubChem CID: 46936219; 49866822

理论计算性质

JChem

• Acid pKa: 1.7708293
• 质子受体: 6
• 质子供体: 5
• LogD (pH = 5.5): -7.0201473
• LogD (pH = 7.4): -7.357482
• Log P: -7.7927513
• 摩尔折射率: 53.6625 cm^3
• 极化性: 16.742899 Å^3
• 极化表面积: 135.89 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -0.41
• LOG S: -1.3
• 溶解度: 1.20e+01 g/l

详细说明

DrugBank - DB01797

Drug information: experimental