2-(5-methyl-3-phenyl-pyrazol-1-yl)-adenosine | 56720-69-5

• 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: 2-(5-methyl-3-phenyl-pyrazol-1-yl)-adenosine
• 英文别名: (2R,3R,4S,5R)-2-[6-Amino-2-(5-methyl-3-phenyl-pyrazol-1-yl)-purin-9-yl]-5-hydroxymethyl-tetrahydro-furan-3,4-diol；(2R,3R,4S,5R)-2-[6-amino-2-(5-methyl-3-phenylpyrazol-1-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
• CAS: 56720-69-5
• 化学式: C₂₀H₂₁N₇O₄
• 分子量: 423.431
• InChiKey: PIZIIIADJBXLAX-NVQRDWNXSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.3
• 重原子数：
  31
• 可旋转键数：
  4
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  157
• 氢给体数：
  4
• 氢受体数：
  9

反应信息

• 作为产物：
  描述：

  2-肼基腺苷 、 1-苯基-1,3-丁二酮 在 溶剂黄146 作用下， 以 甲醇 为溶剂， 生成 2-(5-methyl-3-phenyl-pyrazol-1-yl)-adenosine
  参考文献：
  名称：

  Structure–affinity relationships of the affinity of 2-pyrazolyl adenosine analogues for the adenosine A2A receptor

  摘要：

  The structure-affinity relationships of two novel 2-substituted adenosine series containing a substituted pyrazole attached at the N-1 or C-4 position for the adenosine (ADO) A(2A) receptor are described. Compounds in the 2-(N-1-pyrazolyl) adenosine series IV provided the highest affinity for the ADO A(2A) receptor as compared to the 2-(C-4-pyrazolyl) series V. The main structural differences between the two series point to the N-1 nitrogen of series IV imparting more favorable binding interactions with the receptor than those of series V. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)00609-1