3-[(4-amino-6-methylpyridin-3-yl)methyl]-5-(2-{[(hydrogen phosphonatooxy)(hydroxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium

• ChemBase编号: 2527
• 分子式: C13H19N3O7P2S
• 平均质量: 423.318382
• 单一同位素质量: 423.04189422
• SMILES: Cc1cc(N)c(C[n+]2csc(CCO[P@@](=O)(O)OP(=O)(O)[O-])c2C)cn1
• Canonical SMILES: Cc1ncc(c(c1)N)C[n+]1csc(c1C)CCO[P@](=O)(OP(=O)(O)[O-])O
• InChI: InChI=1S/C13H19N3O7P2S/c1-9-5-12(14)11(6-15-9)7-16-8-26-13(10(16)2)3-4-22-25(20,21)23-24(17,18)19/h5-6,8H,3-4,7H2,1-2H3,(H4-,14,15,17,18,19,20,21)
• InChIKey: NWZZJKMZTWGIFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-amino-6-methylpyridin-3-yl)methyl]-5-(2-{[(hydrogen phosphonatooxy)(hydroxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium
• IUPAC传统名: @3'-deazo-thiamin diphosphate
• 别名: 3'-Deazo-Thiamin Diphosphate

登记号

• PubChem SID: 160965977; 46508102
• PubChem CID: 5180213

理论计算性质

JChem

• Acid pKa: 1.7583319
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -7.595133
• LogD (pH = 7.4): -7.909209
• Log P: -5.674312
• 摩尔折射率: 94.8562 cm^3
• 极化性: 36.74404 Å^3
• 极化表面积: 158.91 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -1.07
• LOG S: -3.54
• 溶解度: 1.38e-01 g/l

详细说明

DrugBank - DB02814

Drug information: experimental