(2R,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide

• ChemBase编号: 3372
• 分子式: C12H16N6O4
• 平均质量: 308.29324
• 单一同位素质量: 308.12330302
• SMILES: CCNC(=O)[C@@H]1O[C@H]([C@H](O)[C@H]1O)n1cnc2c1ncnc2N
• Canonical SMILES: CCNC(=O)[C@@H]1O[C@H]([C@@H]([C@H]1O)O)n1cnc2c1ncnc2N
• InChI: InChI=1S/C12H16N6O4/c1-2-14-11(21)8-6(19)7(20)12(22-8)18-4-17-5-9(13)15-3-16-10(5)18/h3-4,6-8,12,19-20H,2H2,1H3,(H,14,21)(H2,13,15,16)/t6-,7-,8-,12-/m1/s1
• InChIKey: JADDQZYHOWSFJD-BMYQGPEFSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
• IUPAC传统名: (2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
• 别名: N-Ethyl-5'-Carboxamido Adenosine

登记号

• PubChem SID: 46509074; 160966813
• PubChem CID: 6604901

理论计算性质

ALOGPS 2.1

• 溶解度: 7.34e+00 g/l
• Log P: -0.6
• LOG S: -1.62

JChem

• Acid pKa: 12.393688
• 质子受体: 8
• 质子供体: 4
• LogD (pH = 5.5): -2.1429415
• LogD (pH = 7.4): -1.9993582
• Log P: -1.9971479
• 摩尔折射率: 74.5305 cm^3
• 极化性: 28.813255 Å^3
• 极化表面积: 148.41 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

详细说明

DrugBank - DB03719

• Drug Groups: experimental
• Description: A stable adenosine A1 and A2 receptor agonist. Experimentally, it inhibits cAMP and cGMP phosphodiesterase activity. [PubChem]