9-[[(2R,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-di(propan-2-yloxy)phosphoryloxolan-2-yl]methyl]-6-chloropurin-2-amine | 449206-06-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 咪唑并嘧啶类
• 英文名称: 9-[[(2R,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-di(propan-2-yloxy)phosphoryloxolan-2-yl]methyl]-6-chloropurin-2-amine
• CAS: 449206-06-8
• 化学式: C₂₂H₃₉ClN₅O₅PSi
• 分子量: 548.094
• InChiKey: BMDIYHIQCPGJOM-BBWFWOEESA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.61
• 重原子数：
  35
• 可旋转键数：
  10
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.77
• 拓扑面积：
  124
• 氢给体数：
  1
• 氢受体数：
  9

反应信息

• 作为反应物：
  描述：

  9-[[(2R,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-di(propan-2-yloxy)phosphoryloxolan-2-yl]methyl]-6-chloropurin-2-amine 在 氨 作用下， 以 乙醇 为溶剂， 生成
  参考文献：
  名称：

  Novel nucleotide phosphonate analogues with potent antitumor activity

  摘要：

  We have identified several nucleotide phosphonates demonstrating in vitro antiproliferative activity in several human cancer cell lines with IC50 values in the muM range. The synthesis as well as structure-activity relationship are described. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)00679-0
• 作为产物：
  描述：

  三异丙基亚磷酸酯 在 TEA 、 四氯化钛 、 potassium carbonate 作用下， 以 甲醇 、 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 反应 16.0h， 生成 9-[[(2R,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-di(propan-2-yloxy)phosphoryloxolan-2-yl]methyl]-6-chloropurin-2-amine
  参考文献：
  名称：

  Novel nucleotide phosphonate analogues with potent antitumor activity

  摘要：

  We have identified several nucleotide phosphonates demonstrating in vitro antiproliferative activity in several human cancer cell lines with IC50 values in the muM range. The synthesis as well as structure-activity relationship are described. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)00679-0

文献信息

• Novel nucleotide phosphonate analogues with potent antitumor activity
  作者：Monica Bubenik、Rabindra Rej、Nghe Nguyen-Ba、Giorgio Attardo、France Ouellet、Laval Chan

  DOI：10.1016/s0960-894x(02)00679-0

  日期：2002.11

  We have identified several nucleotide phosphonates demonstrating in vitro antiproliferative activity in several human cancer cell lines with IC50 values in the muM range. The synthesis as well as structure-activity relationship are described. (C) 2002 Elsevier Science Ltd. All rights reserved.