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

• ChemBase编号: 3095
• 分子式: C12H17N4O4PS
• 平均质量: 344.326541
• 单一同位素质量: 344.07081267
• SMILES: Cc1ncc(C[n+]2csc(CCOP(=O)(O)[O-])c2C)c(N)n1
• Canonical SMILES: Cc1ncc(c(n1)N)C[n+]1csc(c1C)CCOP(=O)(O)[O-]
• InChI: InChI=1S/C12H17N4O4PS/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,15,17,18,19)
• InChIKey: HZSAJDVWZRBGIF-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)ethyl]-4-methyl-1,3-thiazol-3-ium
• IUPAC传统名: thiamine phosphoester
• 别名: Thiamin Phosphate

登记号

• CAS号: 532-40-1
• PubChem SID: 46508670; 160966539
• PubChem CID: 3382778

理论计算性质

JChem

• Acid pKa: -2.1479108
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.693358
• LogD (pH = 7.4): -5.1419535
• Log P: -5.6963162
• 摩尔折射率: 83.1509 cm^3
• 极化性: 31.242437 Å^3
• 极化表面积: 125.27 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -1.68
• LOG S: -3.65
• 溶解度: 8.90e-02 g/l

详细说明

DrugBank - DB03416

• Drug Groups: experimental
• Description: Thiamine dihydrogen phosphate ester. The monophosphate ester of thiamine. Synonyms: monophosphothiamine; vitamin B1 monophosphate. [PubChem]