(2R)-2-[(4-{[(2,5-diamino-6-hydroxypyrimidin-4-yl)carbamoyl]amino}phenyl)formamido]pentanedioic acid

• ChemBase编号: 2099
• 分子式: C17H19N7O7
• 平均质量: 433.37546
• 单一同位素质量: 433.13459598
• SMILES: Nc1nc(O)c(N)c(NC(=O)Nc2ccc(cc2)C(=O)N[C@H](CCC(=O)O)C(=O)O)n1
• Canonical SMILES: OC(=O)CC[C@H](C(=O)O)NC(=O)c1ccc(cc1)NC(=O)Nc1nc(N)nc(c1N)O
• InChI: InChI=1S/C17H19N7O7/c18-11-12(22-16(19)24-14(11)28)23-17(31)20-8-3-1-7(2-4-8)13(27)21-9(15(29)30)5-6-10(25)26/h1-4,9H,5-6,18H2,(H,21,27)(H,25,26)(H,29,30)(H5,19,20,22,23,24,28,31)/t9-/m1/s1
• InChIKey: SZHRIPFGZWWRKW-SECBINFHSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-[(4-{[(2,5-diamino-6-hydroxypyrimidin-4-yl)carbamoyl]amino}phenyl)formamido]pentanedioic acid
• IUPAC传统名: (2R)-2-[(4-{[(2,5-diamino-6-hydroxypyrimidin-4-yl)carbamoyl]amino}phenyl)formamido]pentanedioic acid
• 别名: LY374571

登记号

• PubChem SID: 160965553; 46505256
• PubChem CID: 46936365

理论计算性质

JChem

• Acid pKa: 3.19918
• 质子受体: 11
• 质子供体: 8
• LogD (pH = 5.5): -3.955992
• LogD (pH = 7.4): -6.785379
• Log P: -0.35695073
• 摩尔折射率: 110.0158 cm^3
• 极化性: 38.627773 Å^3
• 极化表面积: 242.88 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: -0.8
• LOG S: -3.12
• 溶解度: 3.28e-01 g/l

详细说明

DrugBank - DB02358

Drug information: experimental