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

• ChemBase编号: 171601
• 分子式: C12H15IN6O4
• 平均质量: 434.18977
• 单一同位素质量: 434.01995099
• SMILES: n1c(nc2c(c1N)ncn2[C@H]1C([C@H]([C@H](O1)C(=O)NCC)O)O)I
• Canonical SMILES: CCNC(=O)[C@H]1O[C@H](C([C@H]1O)O)n1cnc2c1nc(I)nc2N
• InChI: InChI=1S/C12H15IN6O4/c1-2-15-10(22)7-5(20)6(21)11(23-7)19-3-16-4-8(14)17-12(13)18-9(4)19/h3,5-7,11,20-21H,2H2,1H3,(H,15,22)(H2,14,17,18)/t5-,6?,7+,11-/m1/s1
• InChIKey: YEBHQRSEUJCFMN-MYLVMTIQSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R,5R)-5-(6-amino-2-iodo-9H-purin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
• IUPAC传统名: (2S,3R,5R)-5-(6-amino-2-iodopurin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
• 别名: 1-(6-Amino-2-iodo-9H-purin-9-yl)-1-deoxy-N-ethyl-β-D-ribofuranuronamide; 2-Iodo-NECA; 2-Iodo-5'-ethylcarboxamido Adenosine

登记号

• CAS号: 141018-29-3
• PubChem SID: 164227511
• PubChem CID: 45039581

理论计算性质

• Acid pKa: 12.377309
• 质子受体: 8
• 质子供体: 4
• LogD (pH = 5.5): -0.9512903
• LogD (pH = 7.4): -0.9512919
• Log P: -0.9512873
• 摩尔折射率: 87.2336 cm^3
• 极化性: 34.345924 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

• 溶解度: Chloroform; DMF
• 外观: White to Off-White Solid
• 熔点: >198°C (dec.)

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - I706000

A potent selective adenosine receptor agonist.

参考文献

• Reiger, J.M., et al.: J. Med. Chem., 44, 531 (2001)