N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-{1-[(4E)-2-oxo-1,3-oxathian-4-ylidene]ethyl}formamide

• ChemBase编号: 165309
• 分子式: C13H16N4O3S
• 平均质量: 308.35614
• 单一同位素质量: 308.09431139
• SMILES: O1C(=O)S/C(=C(/N(Cc2c(nc(nc2)C)N)C=O)\C)/CC1
• Canonical SMILES: O=CN(/C(=C/1\CCOC(=O)S1)/C)Cc1cnc(nc1N)C
• InChI: InChI=1S/C13H16N4O3S/c1-8(11-3-4-20-13(19)21-11)17(7-18)6-10-5-15-9(2)16-12(10)14/h5,7H,3-4,6H2,1-2H3,(H2,14,15,16)/b11-8+
• InChIKey: LLJDJQYGZBQFIF-DHZHZOJOSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-{1-[(4E)-2-oxo-1,3-oxathian-4-ylidene]ethyl}formamide
• IUPAC传统名: N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-{1-[(4E)-2-oxo-1,3-oxathian-4-ylidene]ethyl}formamide
• 别名: N-[(4-Amino-2-methyl-5-pyrimidinyl)methyl]-N-[1-(2-oxo-1,3-oxathian-4-ylidene)ethyl]formamide; CCT; Carbothiamine; Cometamine; Commetamin; Cyclocarbothiamine; Cyclothiamine; Cyclotiamine; Cycothiamine; Thiocarbonic Acid Cyclic O,S-ester with N-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-N-(4-hydroxy-2-mercapto-1-methyl-1-butenyl)formamide; Cycotiamine

登记号

• CAS号: 6092-18-8
• PubChem SID: 162259442
• PubChem CID: 3034024

理论计算性质

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0850048
• LogD (pH = 7.4): -0.35291174
• Log P: -0.32349858
• 摩尔折射率: 83.3583 cm^3
• 极化性: 30.359444 Å^3
• 极化表面积: 98.41 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - C988970

Thiamine (T344185) derivative used in the treatment of neurogenic bladder dysfunction. It is absorbed from the intestine and rapidly metabolized into thiamine in the blood. Studies suggest that it has stimulant action on intestinal motility.

参考文献

• Nihira, H. et al.: Hinyok. Kiyo, 12, 823 (1966)
• Shiobara, Y. et al.: Bitamin, 37, 306 (1966)
• Kuriaki, K. et al.: Bitamin, 41, 30 (1966)