5-(2-{[hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-3-[(6-imino-2-methyl-1,6-dihydropyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium chloride

• ChemBase编号: 129846
• 分子式: C12H19ClN4O7P2S
• 平均质量: 460.767382
• 单一同位素质量: 460.01382091
• SMILES: Cc1c(CCOP(=O)(O)OP(=O)(O)O)sc[n+]1Cc1cnc(C)[nH]c1=N.[Cl-]
• Canonical SMILES: Cc1ncc(c(=N)[nH]1)C[n+]1csc(c1C)CCOP(=O)(OP(=O)(O)O)O.[Cl-]
• InChI: InChI=1S/C12H18N4O7P2S.ClH/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);1H
• InChIKey: YXVCLPJQTZXJLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{[hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-3-[(6-imino-2-methyl-1,6-dihydropyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium chloride
• IUPAC传统名: stadion chloride
• 别名: Thiamine diphosphate; Thiamine pyrophosphate

登记号

• CAS号: 154-87-0
• PubChem SID: 162224132
• PubChem CID: 1132; 9068
• Chemspider ID: 10670483
• 医学主题词(MeSH): Thiamine+pyrophosphate
• 美国药典/FDA物质标识码: Q57971654Y
• 维基百科标题: Thiamine_pyrophosphate

理论计算性质

• Acid pKa: 1.7511264
• 质子受体: 8
• 质子供体: 5
• LogD (pH = 5.5): -9.096432
• LogD (pH = 7.4): -8.384536
• Log P: -8.183749
• 摩尔折射率: 103.9225 cm^3
• 极化性: 36.263783 Å^3
• 极化表面积: 165.41 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true