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

• ChemBase编号: 128056
• 分子式: C20H25N7O6
• 平均质量: 459.4558
• 单一同位素质量: 459.18663156
• SMILES: O=C(O)[C@H](NC(=O)c1ccc(cc1)NCC1N(c2c([nH]c(nc2=O)N)NC1)C)CCC(=O)O
• Canonical SMILES: OC(=O)CC[C@H](C(=O)O)NC(=O)c1ccc(cc1)NCC1CNc2c(N1C)c(=O)nc([nH]2)N
• InChI: InChI=1S/C20H25N7O6/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-/m1/s1
• InChIKey: ZNOVTXRBGFNYRX-ZGTCLIOFSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-[(4-{[(2-amino-5-methyl-4-oxo-1,4,5,6,7,8-hexahydropteridin-6-yl)methyl]amino}phenyl)formamido]pentanedioic acid
• IUPAC传统名: levomefolic acid
• 别名: 5-methyltetrahydrofolic acid (5-Me-THFA, 5-Me-H₄FA); anion: 5-methyltetrahydrofolate (5-Me-THF, 5-Me-H₄F); L-methylfolate; Metafolin; Extrafolate-S; Levomefolic acid

登记号

• CAS号: 134-35-0
• PubChem SID: 162222372
• PubChem CID: 444412; 439234
• ATC码: B03BB51
• Chemspider ID: 388371
• KEGG ID: D09353
• 医学主题词(MeSH): 5-methyltetrahydrofolate
• 美国药典/FDA物质标识码: 8S95DH25XC
• 维基百科标题: Levomefolic_acid

理论计算性质

• Acid pKa: 3.4979396
• 质子受体: 12
• 质子供体: 7
• LogD (pH = 5.5): -5.439699
• LogD (pH = 7.4): -8.076839
• Log P: -2.428055
• 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

药理学性质

• 给药途径: oral, transdermal, subcutaneous
• 法定药品分级: medical food (US)
• 妊娠期药物分类: N