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

• ChemBase编号: 1754
• 分子式: C12H18N4O7P2S
• 平均质量: 424.306442
• 单一同位素质量: 424.0371432
• SMILES: Cc1ncc(C[n+]2csc(CCO[P@@](=O)(O)OP(=O)(O)[O-])c2C)c(N)n1
• Canonical SMILES: Cc1ncc(c(n1)N)C[n+]1csc(c1C)CCO[P@](=O)(OP(=O)(O)[O-])O
• InChI: InChI=1S/C12H18N4O7P2S/c1-8-11(3-4-22-25(20,21)23-24(17,18)19)26-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H4-,13,14,15,17,18,19,20,21)
• InChIKey: AYEKOFBPNLCAJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[(hydrogen phosphonatooxy)(hydroxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium
• IUPAC传统名: β-neurox
• 别名: Thiamin Diphosphate

登记号

• CAS号: 154-87-0
• PubChem SID: 160965210; 46504577
• PubChem CID: 5431

理论计算性质

JChem

• Acid pKa: 1.7583116
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -6.8915963
• LogD (pH = 7.4): -7.19819
• Log P: -5.811122
• 摩尔折射率: 94.0238 cm^3
• 极化性: 35.948677 Å^3
• 极化表面积: 171.8 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: -1.21
• LOG S: -3.11
• 溶解度: 3.72e-01 g/l

详细说明

DrugBank - DB01987

• Drug Groups: experimental
• Description: The coenzyme form of Vitamin B1 present in many animal tissues. It is a required intermediate in the pyruvate dehydrogenase complex and the ketoglutarate dehydrogenase complex. [PubChem]