(2S,3R)-2-amino-N-({[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}sulfamoyl)-3-methylpentanamide

• ChemBase编号: 1529
• 分子式: C16H26N8O6S
• 平均质量: 458.49264
• 单一同位素质量: 458.16960159
• SMILES: CC[C@@H](C)[C@H](N)C(=O)NS(=O)(=O)NC[C@@H]1O[C@H]([C@H](O)[C@H]1O)n1cnc2c1ncnc2N
• Canonical SMILES: CC[C@H]([C@@H](C(=O)NS(=O)(=O)NC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)n1cnc2c1ncnc2N)N)C
• InChI: InChI=1S/C16H26N8O6S/c1-3-7(2)9(17)15(27)23-31(28,29)22-4-8-11(25)12(26)16(30-8)24-6-21-10-13(18)19-5-20-14(10)24/h5-9,11-12,16,22,25-26H,3-4,17H2,1-2H3,(H,23,27)(H2,18,19,20)/t7-,8+,9+,11+,12-,16-/m1/s1
• InChIKey: XVTRBLLRODNOJV-VRSYREPISA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R)-2-amino-N-({[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}sulfamoyl)-3-methylpentanamide
• IUPAC传统名: (2S,3R)-2-amino-N-({[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}sulfamoyl)-3-methylpentanamide
• 别名: N-[Isoleucinyl]-N'-[Adenosyl]-Diaminosufone

登记号

• PubChem SID: 46508937; 160964986
• PubChem CID: 46936207

理论计算性质

JChem

• Acid pKa: 3.8265216
• 质子受体: 12
• 质子供体: 6
• LogD (pH = 5.5): -3.4044504
• LogD (pH = 7.4): -3.3039184
• Log P: -3.3096995
• 摩尔折射率: 107.6887 cm^3
• 极化性: 43.462482 Å^3
• 极化表面积: 220.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: -0.81
• LOG S: -2.31
• 溶解度: 2.26e+00 g/l

详细说明

DrugBank - DB01755

Drug information: experimental