(2S)-2-[(4-{[(2,4-diamino-7-hydroxypteridin-6-yl)methyl]amino}phenyl)formamido]pentanedioic acid

• ChemBase编号: 170105
• 分子式: C19H20N8O6
• 平均质量: 456.4121
• 单一同位素质量: 456.1505804
• SMILES: c12c(nc(c(n1)CNc1ccc(cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)O)O)nc(nc2N)N
• Canonical SMILES: OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)NCc1nc2c(N)nc(nc2nc1O)N
• InChI: InChI=1S/C19H20N8O6/c20-14-13-15(27-19(21)25-14)26-17(31)11(23-13)7-22-9-3-1-8(2-4-9)16(30)24-10(18(32)33)5-6-12(28)29/h1-4,10,22H,5-7H2,(H,24,30)(H,28,29)(H,32,33)(H5,20,21,25,26,27,31)/t10-/m0/s1
• InChIKey: KTRAZHHNSREJAS-JTQLQIEISA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[(4-{[(2,4-diamino-7-hydroxypteridin-6-yl)methyl]amino}phenyl)formamido]pentanedioic acid
• IUPAC传统名: (2S)-2-[(4-{[(2,4-diamino-7-hydroxypteridin-6-yl)methyl]amino}phenyl)formamido]pentanedioic acid
• 别名: N-[4-[[(2,4-Diamino-7,8-dihydro-7-oxo-6-pteridinyl)methyl]amino]benzoyl]-L-glutamic Acid; N-[p-[[(2,4-Diamino-7-hydroxy-6-pteridinyl)methyl]amino]benzoyl]-L-glutamic Acid; N-[4-[[(2,4-Diamino-1,7-dihydro-7-oxo-6-pteridinyl)methyl]amino]benzoyl]- L-Glutamic Acid; 7-Hydroxy Aminopterin

登记号

• CAS号: 97772-99-1
• PubChem SID: 164226015
• PubChem CID: 71748806

理论计算性质

• Acid pKa: 3.372709
• 质子受体: 13
• 质子供体: 7
• LogD (pH = 5.5): -3.8924708
• LogD (pH = 7.4): -6.895036
• Log P: -0.63925046
• 摩尔折射率: 117.2704 cm^3
• 极化性: 42.37041 Å^3
• 极化表面积: 239.56 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: Red Solid
• 熔点: >165°C (dec.)

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - H797250

The 7-hydroxy metabolite of Aminopterin (A628850) as substrate for folylpolyglutamate synthetase (FPGS).

参考文献

• Schoo, M.M.J., et al.: Cancer Res., 45, 3034 (1985)