(2S)-2-({hydroxy[(4-iodophenyl)methyl]phosphoryl}methyl)pentanedioic acid

• ChemBase编号: 4582
• 分子式: C13H16IO6P
• 平均质量: 426.140771
• 单一同位素质量: 425.97292286
• SMILES: O=C(O)CC[C@@H](C(=O)O)C[P@@](=O)(O)Cc1ccc(cc1)I
• Canonical SMILES: OC(=O)CC[C@@H](C(=O)O)C[P@](=O)(Cc1ccc(cc1)I)O
• InChI: InChI=1S/C13H16IO6P/c14-11-4-1-9(2-5-11)7-21(19,20)8-10(13(17)18)3-6-12(15)16/h1-2,4-5,10H,3,6-8H2,(H,15,16)(H,17,18)(H,19,20)/t10-/m1/s1
• InChIKey: PPTCQJLGUKWAEP-SNVBAGLBSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-({hydroxy[(4-iodophenyl)methyl]phosphoryl}methyl)pentanedioic acid
• IUPAC传统名: (2S)-2-{[hydroxy(4-iodophenyl)methylphosphoryl]methyl}pentanedioic acid
• 别名: (2S)-2-{[HYDROXY(4-IODOBENZYL)PHOSPHORYL]METHYL}PENTANEDIOIC ACID

登记号

• PubChem SID: 160968014; 99443399
• PubChem CID: 6102781

理论计算性质

JChem

• Acid pKa: 1.8249744
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.6322358
• LogD (pH = 7.4): -7.004905
• Log P: 1.6077
• 摩尔折射率: 85.1339 cm^3
• 极化性: 33.483253 Å^3
• 极化表面积: 111.9 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.33
• LOG S: -2.71
• 溶解度: 8.27e-01 g/l

详细说明

DrugBank - DB06928

Drug information: experimental