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

• ChemBase编号: 103961
• 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+/m0/s1
• InChIKey: JADDQZYHOWSFJD-HIHLCYOISA-N

名称和登记号

名称

• IUPAC标准名: (2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
• IUPAC传统名: (2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
• 别名: NECA; 5'-N-ETHYLCARBOXAMIDO-ADENOSINE

登记号

• CAS号: 78647-50-4
• PubChem SID: 162091362
• PubChem CID: 1254895

理论计算性质

• Acid pKa: 12.393688
• 质子受体: 8
• 质子供体: 4
• LogD (pH = 5.5): -2.1123161
• LogD (pH = 7.4): -1.9988147
• 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

分子性质

理化性质

• 熔点: 247-249°C

安全信息

• 保存条件: Room Temperature (15-30°C)

详细说明

MP Biomedicals - 02153714

Adenosine agonist with affinity at A1 and A2 receptors.