(2S)-2-{[4-({[(6S)-2-amino-5-methyl-4-oxo-1,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)phenyl]formamido}pentanedioic acid calcium

• ChemBase编号: 172284
• 分子式: C20H25CaN7O6
• 平均质量: 499.5338
• 单一同位素质量: 499.14922254
• SMILES: c12c([nH]c(nc1=O)N)NC[C@@H](N2C)CNc1ccc(cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)O.[Ca]
• Canonical SMILES: OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)NC[C@H]1CNc2c(N1C)c(=O)nc([nH]2)N.[Ca]
• InChI: InChI=1S/C20H25N7O6.Ca/c1-27-12(9-23-16-15(27)18(31)26-20(21)25-16)8-22-11-4-2-10(3-5-11)17(30)24-13(19(32)33)6-7-14(28)29;/h2-5,12-13,22H,6-9H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H4,21,23,25,26,31);/t12-,13-;/m0./s1
• InChIKey: BGJXXVMOQCHQBO-QNTKWALQSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-{[4-({[(6S)-2-amino-5-methyl-4-oxo-1,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)phenyl]formamido}pentanedioic acid calcium
• IUPAC传统名: 5-methyltetrahydrofolate calcium
• 别名: N-[4-[[[(6S)-2-Amino-3,4,5,6,7,8-hexahydro-5-methyl-4-oxo-6-pteridinyl]methyl]amino]benzoyl]-L-glutamic Acid Calcium Salt; N-[4-[[(2-Amino-1,4,5,6,7,8-hexahydro-5-methyl-4-oxo-6-pteridinyl)methyl]amino]benzoyl]-L-glutamic Acid Calcium Salt; Bodyfolin; LMCA; Metafolin; Nutrifolin; Levomefolate Calcium(Also See: M330135)

登记号

• CAS号: 151533-22-1
• PubChem SID: 164228194
• PubChem CID: 9870552

理论计算性质

• Acid pKa: 3.419046
• 质子受体: 12
• 质子供体: 7
• LogD (pH = 5.5): -5.4424167
• LogD (pH = 7.4): -8.077267
• Log P: -2.288805
• 摩尔折射率: 126.6813 cm^3
• 极化性: 43.15752 Å^3
• 极化表面积: 198.48 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Water
• 外观: Off-White to Pale Yellow Solid
• 熔点: >300°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - L375720

The calcium salt of L-5-methyltetrahydrofolic acid which belongs to the group of folate vitamins (Vitamin B9, Folacin). It is a coenzymated form of folic acid and a more bioavailable alternative in dietary supplements.

参考文献

• Prinz-Langhebohi, R.: et al., Br. J. Pharmac., 158, 2014 (2009)
• Wright, A. et al.: Brit, J. Nutrit., 103, 724 (2009)