2-[(4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}phenyl)formamido]pentanedioic acid

• ChemBase编号: 251994
• 分子式: C19H19N7O6
• 平均质量: 441.39746
• 单一同位素质量: 441.13968136
• SMILES: n1c2c(c(=O)[nH]c1N)nc(cn2)CNc1ccc(C(=O)NC(C(=O)O)CCC(=O)O)cc1
• Canonical SMILES: OC(=O)CCC(C(=O)O)NC(=O)c1ccc(cc1)NCc1cnc2c(n1)c(=O)[nH]c(n2)N
• InChI: InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)
• InChIKey: OVBPIULPVIDEAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}phenyl)formamido]pentanedioic acid
• IUPAC传统名: 2-[(4-{[(2-amino-4-oxo-3H-pteridin-6-yl)methyl]amino}phenyl)formamido]pentanedioic acid
• 别名: 2-[(4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}phenyl)formamido]pentanedioic acid

登记号

• CAS号: 59-30-3
• PubChem SID: 164307904
• PubChem CID: 3405

理论计算性质

• Acid pKa: 3.37532
• 质子受体: 11
• 质子供体: 6
• LogD (pH = 5.5): -4.4567833
• LogD (pH = 7.4): -7.4446125
• Log P: -1.2033796
• 摩尔折射率: 111.4446 cm^3
• 极化性: 40.272724 Å^3
• 极化表面积: 208.99 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

• 疏水性(logP): -2.156

产品相关信息

• 纯度: 95%