(3aS,4S,6R,6aR)-6-(6-Ethylamino-2-iodo-purin-9-yl)-2,2-dimethyl-tetrahydro-furo[3,4-d][1,3]dioxole-4-carboxylic acid | 886983-60-4

• 分子结构分类: 有机化合物 - 核苷、核苷酸和类似物 - 嘌呤核苷
• 英文名称: (3aS,4S,6R,6aR)-6-(6-Ethylamino-2-iodo-purin-9-yl)-2,2-dimethyl-tetrahydro-furo[3,4-d][1,3]dioxole-4-carboxylic acid
• CAS: 886983-60-4
• 化学式: C₁₅H₁₈IN₅O₅
• 分子量: 475.243
• InChiKey: QSCHNFSQTKEPCE-KIKITERTSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.36
• 重原子数：
  26.0
• 可旋转键数：
  4.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.6
• 拓扑面积：
  120.62
• 氢给体数：
  2.0
• 氢受体数：
  9.0

反应信息

• 作为反应物：
  描述：

  (3aS,4S,6R,6aR)-6-(6-Ethylamino-2-iodo-purin-9-yl)-2,2-dimethyl-tetrahydro-furo[3,4-d][1,3]dioxole-4-carboxylic acid 在 甲酸 、 氯化亚砜 作用下， 以 甲醇 为溶剂， 生成
  参考文献：
  名称：

  N6-Ethyl-2-alkynyl NECAs, selective human A3 adenosine receptor agonists

  摘要：

  A series of N-6-ethyl-2-alkynyl NECA (5'-N-ethylcarboxamidoadenosine) analogs were synthesized and their binding affinity with the four human adenosine receptors was evaluated. One of the compounds ZR1121 shows high affinity with hA(3) receptor and its selectivity over hA(1) receptor is 1-2 log orders greater than IB-MECA or Cl-1B-MECA, the currently employed selective A(3) agonists. (C) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.01.110
• 作为产物：
  描述：

  N⁶-ethyl-2-iodoadenosine 在 2,2,6,6-tetramethyl-piperidine-N-oxyl 、 碘苯二乙酸 、 对甲苯磺酸 作用下， 以 二氯甲烷 、 水 、 乙腈 为溶剂， 生成 (3aS,4S,6R,6aR)-6-(6-Ethylamino-2-iodo-purin-9-yl)-2,2-dimethyl-tetrahydro-furo[3,4-d][1,3]dioxole-4-carboxylic acid
  参考文献：
  名称：

  N6-Ethyl-2-alkynyl NECAs, selective human A3 adenosine receptor agonists

  摘要：

  A series of N-6-ethyl-2-alkynyl NECA (5'-N-ethylcarboxamidoadenosine) analogs were synthesized and their binding affinity with the four human adenosine receptors was evaluated. One of the compounds ZR1121 shows high affinity with hA(3) receptor and its selectivity over hA(1) receptor is 1-2 log orders greater than IB-MECA or Cl-1B-MECA, the currently employed selective A(3) agonists. (C) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.01.110