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

• ChemBase编号: 2514
• 分子式: C20H23N7O7
• 平均质量: 473.43932
• 单一同位素质量: 473.16589611
• SMILES: Nc1nc(=O)c2c([nH]1)N=C[C@@H](CNc1ccc(cc1)C(=O)N[C@H](CCC(=O)O)C(=O)O)N2CO
• Canonical SMILES: OCN1[C@H](CNc2ccc(cc2)C(=O)N[C@@H](C(=O)O)CCC(=O)O)C=Nc2c1c(=O)nc([nH]2)N
• InChI: InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,8,12-13,22,28H,5-7,9H2,(H,24,31)(H,29,30)(H,33,34)(H3,21,25,26,32)/t12-,13-/m1/s1
• InChIKey: IIEPLRAFVCMHQF-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-{[4-({[(6R)-2-amino-5-(hydroxymethyl)-4-oxo-1,4,5,6-tetrahydropteridin-6-yl]methyl}amino)phenyl]formamido}pentanedioic acid
• IUPAC传统名: (2R)-2-{[4-({[(6R)-2-amino-5-(hydroxymethyl)-4-oxo-1,6-dihydropteridin-6-yl]methyl}amino)phenyl]formamido}pentanedioic acid
• 别名: 5-Hydroxymethylene-6-Hydrofolic Acid

登记号

• PubChem SID: 160965964; 46505894
• PubChem CID: 46936496

理论计算性质

JChem

• Acid pKa: 3.3768575
• 质子受体: 13
• 质子供体: 7
• LogD (pH = 5.5): -5.4897623
• LogD (pH = 7.4): -8.426702
• Log P: -3.9748883
• 摩尔折射率: 127.2468 cm^3
• 极化性: 43.43901 Å^3
• 极化表面积: 219.04 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: -1.32
• LOG S: -3.36
• 溶解度: 2.08e-01 g/l

详细说明

DrugBank - DB02800

Drug information: experimental