{[(3E)-4-{N-[(4-amino-2-methylpyrimidin-5-yl)methyl]formamido}-3-[(E)-benzoylsulfanyl]pent-3-en-1-yl]oxy}phosphonic acid

• ChemBase编号: 104138
• 分子式: C19H23N4O6PS
• 平均质量: 466.447881
• 单一同位素质量: 466.10759211
• SMILES: Cc1ncc(CN(C=O)/C(=C(\CCOP(=O)(O)O)/SC(=O)c2ccccc2)/C)c(N)n1
• Canonical SMILES: O=CN(/C(=C(/SC(=O)c1ccccc1)\CCOP(=O)(O)O)/C)Cc1cnc(nc1N)C
• InChI: InChI=1S/C19H23N4O6PS/c1-13(23(12-24)11-16-10-21-14(2)22-18(16)20)17(8-9-29-30(26,27)28)31-19(25)15-6-4-3-5-7-15/h3-7,10,12H,8-9,11H2,1-2H3,(H2,20,21,22)(H2,26,27,28)
• InChIKey: BTNNPSLJPBRMLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[(3E)-4-{N-[(4-amino-2-methylpyrimidin-5-yl)methyl]formamido}-3-[(E)-benzoylsulfanyl]pent-3-en-1-yl]oxy}phosphonic acid; [(4-{N-[(4-amino-2-methylpyrimidin-5-yl)methyl]formamido}-3-(benzoylsulfanyl)pent-3-en-1-yl)oxy]phosphonic acid
• IUPAC传统名: benfotiamine; (4-{N-[(4-amino-2-methylpyrimidin-5-yl)methyl]formamido}-3-(benzoylsulfanyl)pent-3-en-1-yl)oxyphosphonic acid
• 别名: S-Benzoylthiamine O-monophosphate; Benfotiamine; S-BENZOYLTHIAMINE O-MONOPHOSPHATE; ''S''-benzoylthiamine O-monophosphate; Benfotiamine; S-Benzoylthiamine O-monophosphate

登记号

• CAS号: 22457-89-2
• EC号: 245-013-4
• MDL号: MFCD00057343
• PubChem SID: 24892147; 162092733
• PubChem CID: 5282168; 3032771
• ATC码: A11DA03
• Chemspider ID: 2297665
• 美国药典/FDA物质标识码: Y92OUS2H9B
• 维基百科标题: Benfotiamine

理论计算性质

• Acid pKa: 1.6822021
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -2.153027
• LogD (pH = 7.4): -2.5593069
• Log P: -2.202912
• 摩尔折射率: 121.5394 cm^3
• 极化性: 44.88746 Å^3
• 极化表面积: 155.94 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

分子性质

安全信息

• 保存条件: 2-8°C
• RTECS编号: DH6910000
• 德国WGK号: 2
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: 2-8°C

药理学性质

• 作用靶点: Others

产品相关信息

• 成盐信息: Free Base
• Empirical Formula (Hill Notation): C19H23N4O6PS

详细说明

MP Biomedicals - 02154835

(Benfotiamine)

Sigma Aldrich - B9636

Biochem/physiol Actions
Benfotiamine is an amphiphilic S-acyl thiamine derivative used as a lipid soluble alternative source of bioavailable thiamine. Benfotiamine is being investigated in a variety of therapeutic applications.