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

• ChemBase编号: 170734
• 分子式: C20H22N8O6
• 平均质量: 470.43868
• 单一同位素质量: 470.16623046
• SMILES: n1c(nc2c(c1N)nc(c(n2)O)CN(c1ccc(cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)O)C)N
• Canonical SMILES: OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)N(Cc1nc2c(N)nc(nc2nc1O)N)C
• InChI: InChI=1S/C20H22N8O6/c1-28(8-12-18(32)26-16-14(23-12)15(21)25-20(22)27-16)10-4-2-9(3-5-10)17(31)24-11(19(33)34)6-7-13(29)30/h2-5,11H,6-8H2,1H3,(H,24,31)(H,29,30)(H,33,34)(H5,21,22,25,26,27,32)/t11-/m0/s1
• InChIKey: HODZDDDNGRLGSI-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[(4-{[(2,4-diamino-7-hydroxypteridin-6-yl)methyl](methyl)amino}phenyl)formamido]pentanedioic acid
• IUPAC传统名: (2S)-2-[(4-{[(2,4-diamino-7-hydroxypteridin-6-yl)methyl](methyl)amino}phenyl)formamido]pentanedioic acid
• 别名: 7-Hydroxy Amethopterin, 4-Amino-7-hydroxy-10-methylpteroylglutamic Acid; N-[4-[[(2,4-Diamino-7,8-dihydro-7-oxo-6-pteridinyl)methyl]methylamino]benzoyl]-L-glutamic Acid; NSC 380962; 7-Hydroxy Methotrexate

登记号

• CAS号: 5939-37-7
• PubChem SID: 164226644
• PubChem CID: 5484402

理论计算性质

• Acid pKa: 3.2591975
• 质子受体: 13
• 质子供体: 6
• LogD (pH = 5.5): -3.3502214
• LogD (pH = 7.4): -6.288946
• Log P: 0.06652403
• 摩尔折射率: 121.5052 cm^3
• 极化性: 44.190212 Å^3
• 极化表面积: 230.77 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: DMSO; Water and Ammonium Hydroxide; Water and Sodium Hydroxide
• 外观: Yellow Solid
• 熔点: >200°C (dec.)

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - H945925

A metabolite of Methotrexate, which is used as a antineoplastic and antirheumatic.