1-(3'-amino-5'-O-benzyl-2'-O-tert-butyldimethylsilyl-3'-C-cyano-3'-deoxy-3'-N-phenylmethanesulfonyl-β-D-ribofuranosyl)thymine | 1035648-40-8

• 分子结构分类: 有机化合物 - 核苷、核苷酸和类似物 - 嘧啶核苷
• 英文名称: 1-(3'-amino-5'-O-benzyl-2'-O-tert-butyldimethylsilyl-3'-C-cyano-3'-deoxy-3'-N-phenylmethanesulfonyl-β-D-ribofuranosyl)thymine
• CAS: 1035648-40-8
• 化学式: C₃₁H₄₀N₄O₇SSi
• 分子量: 640.833
• InChiKey: CPBBJKOWEFZJOL-IWQUTFRXSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.73
• 重原子数：
  44.0
• 可旋转键数：
  11.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.45
• 拓扑面积：
  152.51
• 氢给体数：
  2.0
• 氢受体数：
  9.0

反应信息

• 作为反应物：
  描述：

  1-(3'-amino-5'-O-benzyl-2'-O-tert-butyldimethylsilyl-3'-C-cyano-3'-deoxy-3'-N-phenylmethanesulfonyl-β-D-ribofuranosyl)thymine 、 碘甲烷 在 potassium carbonate 作用下， 以 丙酮 为溶剂， 反应 24.0h， 以65%的产率得到1-(3'-amino-5'-O-benzyl-2'-O-tert-butyldimethylsilyl-3'-C-cyano-3'-deoxy-3'-N-benzylsulfonyl-3'-N-methyl-β-D-ribofuranosyl)-3-N-methylthymine
  参考文献：
  名称：

  Synthesis and anti-HIV1 biological activity of novel 5″-ATSAO compounds

  摘要：

  Aza TSAO-T derivatives bearing a substituted dihydroisothiazole dioxide ring with a phenyl group at 500 position were repared. Biological evaluation showed that phenyl group gives rise to a dramatical decrease of the inhibitory effect. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2008.02.026
• 作为产物：
  描述：

  1-(3'-amino-5'-O-benzyl-3'-C-cyano-3'-deoxy-3'-N-phenylmethanesulfonyl-β-D-ribofuranosyl)thymine 、 叔丁基二甲基氯硅烷 在 咪唑 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 以84%的产率得到1-(3'-amino-5'-O-benzyl-2'-O-tert-butyldimethylsilyl-3'-C-cyano-3'-deoxy-3'-N-phenylmethanesulfonyl-β-D-ribofuranosyl)thymine
  参考文献：
  名称：

  Synthesis and anti-HIV1 biological activity of novel 5″-ATSAO compounds

  摘要：

  Aza TSAO-T derivatives bearing a substituted dihydroisothiazole dioxide ring with a phenyl group at 500 position were repared. Biological evaluation showed that phenyl group gives rise to a dramatical decrease of the inhibitory effect. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2008.02.026