Acetic acid (2R,3R,4R,5R)-4-acetoxy-5-acetoxymethyl-2-[2-chloro-6-(pyrrolidin-1-ylamino)-purin-9-yl]-tetrahydro-furan-3-yl ester | 203384-10-5

• 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: Acetic acid (2R,3R,4R,5R)-4-acetoxy-5-acetoxymethyl-2-[2-chloro-6-(pyrrolidin-1-ylamino)-purin-9-yl]-tetrahydro-furan-3-yl ester
• CAS: 203384-10-5
• 化学式: C₂₀H₂₅ClN₆O₇
• 分子量: 496.908
• InChiKey: JFMRXDUYPISFTK-NVQRDWNXSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.23
• 重原子数：
  34.0
• 可旋转键数：
  7.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.6
• 拓扑面积：
  147.0
• 氢给体数：
  1.0
• 氢受体数：
  13.0

反应信息

• 作为反应物：
  描述：

  Acetic acid (2R,3R,4R,5R)-4-acetoxy-5-acetoxymethyl-2-[2-chloro-6-(pyrrolidin-1-ylamino)-purin-9-yl]-tetrahydro-furan-3-yl ester 生成
  参考文献：
  名称：

  New base-altered adenosine analogues: Synthesis and affinity at adenosine A1 and A2A receptors

  摘要：

  N-6-Substituted adenosine analogues containing cyclic hydrazines or chiral hydroxy (ar)alkyl groups, designed to interact with the S2 and S3 receptor subregions, have been synthesized and their binding to the adenosine A(1) and A(2A) receptors have been investigated. Examples of both types of compounds were found to exhibit highly selective binding (K-i in low nM range) to the rat A(1) receptor. (C) 1997 Elsevier Science Ltd.

  DOI：

  10.1016/s0960-894x(97)10177-9
• 作为产物：
  描述：

  2',3',5'-三乙酰鸟苷 在 四氯化碳 、 亚硝酸正戊酯 、 三乙胺 、 N,N-二乙基苯胺 、 三氯氧磷 作用下， 以 乙腈 为溶剂， 生成 Acetic acid (2R,3R,4R,5R)-4-acetoxy-5-acetoxymethyl-2-[2-chloro-6-(pyrrolidin-1-ylamino)-purin-9-yl]-tetrahydro-furan-3-yl ester
  参考文献：
  名称：

  New base-altered adenosine analogues: Synthesis and affinity at adenosine A1 and A2A receptors

  摘要：

  N-6-Substituted adenosine analogues containing cyclic hydrazines or chiral hydroxy (ar)alkyl groups, designed to interact with the S2 and S3 receptor subregions, have been synthesized and their binding to the adenosine A(1) and A(2A) receptors have been investigated. Examples of both types of compounds were found to exhibit highly selective binding (K-i in low nM range) to the rat A(1) receptor. (C) 1997 Elsevier Science Ltd.

  DOI：

  10.1016/s0960-894x(97)10177-9