{[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxy}({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy})phosphinic acid

• ChemBase编号: 1601
• 分子式: C21H24N7O8P
• 平均质量: 533.431121
• 单一同位素质量: 533.14239739
• SMILES: P(=O)(OC[C@H]1O[C@@H](n2c3ncnc(N)c3nc2)[C@H](O)[C@@H]1O)(OC(=O)[C@@H](N)Cc1c2c([nH]c1)cccc2)O
• Canonical SMILES: O=C([C@H](Cc1c[nH]c2c1cccc2)N)OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)O
• InChI: InChI=1S/C21H24N7O8P/c22-12(5-10-6-24-13-4-2-1-3-11(10)13)21(31)36-37(32,33)34-7-14-16(29)17(30)20(35-14)28-9-27-15-18(23)25-8-26-19(15)28/h1-4,6,8-9,12,14,16-17,20,24,29-30H,5,7,22H2,(H,32,33)(H2,23,25,26)/t12-,14+,16+,17+,20+/m0/s1
• InChIKey: IFQVDHDRFCKAAW-SQIXAUHQSA-N

名称和登记号

名称

• IUPAC标准名: {[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxy}({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy})phosphinic acid
• IUPAC传统名: [(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxy[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxyphosphinic acid
• 别名: Tryptophanyl-5'amp

登记号

• PubChem SID: 160965058; 46505679
• PubChem CID: 446202

理论计算性质

JChem

• Acid pKa: 0.75908494
• 质子受体: 11
• 质子供体: 6
• LogD (pH = 5.5): -1.8494489
• LogD (pH = 7.4): -2.234846
• Log P: -1.7825869
• 摩尔折射率: 126.7791 cm^3
• 极化性: 50.959602 Å^3
• 极化表面积: 233.95 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: -0.62
• LOG S: -2.68
• 溶解度: 1.11e+00 g/l

详细说明

DrugBank - DB01831

Drug information: experimental