(2S)-2-{[4-({[(6S)-2-amino-4-oxo-4,4a,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)phenyl]formamido}-5-hydroperoxypentanoic acid; 4-methylbenzene-1-sulfonic acid

• ChemBase编号: 178350
• 分子式: C26H33N7O9S
• 平均质量: 619.64672
• 单一同位素质量: 619.20604667
• SMILES: N1=C(N=C2C(C1=O)N[C@H](CN2)CNc1ccc(cc1)C(=O)N[C@@H](CCCOO)C(=O)O)N.c1(ccc(cc1)C)S(=O)(=O)O
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)O.OOCCC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)NC[C@H]1CNC2=NC(=NC(=O)C2N1)N
• InChI: InChI=1S/C19H25N7O6.C7H8O3S/c20-19-25-15-14(17(28)26-19)23-12(9-22-15)8-21-11-5-3-10(4-6-11)16(27)24-13(18(29)30)2-1-7-32-31;1-6-2-4-7(5-3-6)11(8,9)10/h3-6,12-14,21,23,31H,1-2,7-9H2,(H,24,27)(H,29,30)(H3,20,22,25,26,28);2-5H,1H3,(H,8,9,10)/t12-,13-,14?;/m0./s1
• InChIKey: AKJZWWRVQRFAFG-HLMYEFCQSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-{[4-({[(6S)-2-amino-4-oxo-4,4a,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)phenyl]formamido}-5-hydroperoxypentanoic acid; 4-methylbenzene-1-sulfonic acid
• IUPAC传统名: (2S)-2-{[4-({[(6S)-2-amino-4-oxo-5,6,7,8-tetrahydro-4aH-pteridin-6-yl]methyl}amino)phenyl]formamido}-5-hydroperoxypentanoic acid; toluenesulfonic acid
• 别名: (S)-N-[4-[[(2-Amino-1,4,5,6,7,8-hexahydro-4-oxo-6-pteridinyl)methyl]amino]benzoyl]-L-glutamic Acid Mono(4-methylbenzenesulfonate); (6S)-Tetrahydrofolic Acid p-Toluenesulfonate Salt

登记号

• CAS号: 144077-69-0
• PubChem SID: 164234260
• PubChem CID: 71752455

理论计算性质

• Acid pKa: 2.4669065
• 质子受体: 12
• 质子供体: 7
• LogD (pH = 5.5): -4.8309937
• LogD (pH = 7.4): -6.9467096
• Log P: -3.6548111
• 摩尔折射率: 111.6196 cm^3
• 极化性: 42.31737 Å^3
• 极化表面积: 199.76 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Dimethyl Sulfoxide
• 外观: Beige Solid

安全信息

• 保存条件: Refrigerator, under inert atmosphere

详细说明

Toronto Research Chemicals - T293590

Folic Acid (F680300) derivative. Has been shown to increase methotrexalate metabolism in humans.

参考文献

• Jolivet, J. et al.; Biochem. Phamacol. 36, 3310 (1987).