[1-[5'-O-benzyl-2'-O-tert-butyldimethylsilyl-β-D-ribofuranosyl]-3-N-tert-butoxycarbonylthymine]-3'-spiro-3''-(2''-H-4''-amino-2'',3''-dihydro-1'',1''-dioxo-isothiazole-5''-phenyl) | 1035648-44-2

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: [1-[5'-O-benzyl-2'-O-tert-butyldimethylsilyl-β-D-ribofuranosyl]-3-N-tert-butoxycarbonylthymine]-3'-spiro-3''-(2''-H-4''-amino-2'',3''-dihydro-1'',1''-dioxo-isothiazole-5''-phenyl)
• CAS: 1035648-44-2
• 化学式: C₃₆H₄₈N₄O₉SSi
• 分子量: 740.95
• InChiKey: YFZKVNAGCSKWQB-XBSATFLGSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.61
• 重原子数：
  51.0
• 可旋转键数：
  8.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.47
• 拓扑面积：
  170.18
• 氢给体数：
  2.0
• 氢受体数：
  12.0

反应信息

• 作为反应物：
  描述：

  [1-[5'-O-benzyl-2'-O-tert-butyldimethylsilyl-β-D-ribofuranosyl]-3-N-tert-butoxycarbonylthymine]-3'-spiro-3''-(2''-H-4''-amino-2'',3''-dihydro-1'',1''-dioxo-isothiazole-5''-phenyl) 在 palladium dihydroxide 环己烯 作用下， 以 乙醇 为溶剂， 反应 17.0h， 以89%的产率得到[1-[2'-O-tert-butyldimethylsilyl-β-D-ribofuranosyl]thymine]-3'-spiro-3''-(2''-H-4''-amino-2'',3''-dihydro-1'',1''-dioxo-isothiazole-5''-phenyl)
  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-2'-O-tert-butyldimethylsilyl-3'-C-cyano-3'-deoxy-3'-N-phenylmethanesulfonyl-β-D-ribofuranosyl)-3-N-tert-butoxycarbonylthymine 在 lithium diisopropyl amide 作用下， 以 四氢呋喃 为溶剂， 反应 0.25h， 以76%的产率得到[1-[5'-O-benzyl-2'-O-tert-butyldimethylsilyl-β-D-ribofuranosyl]-3-N-tert-butoxycarbonylthymine]-3'-spiro-3''-(2''-H-4''-amino-2'',3''-dihydro-1'',1''-dioxo-isothiazole-5''-phenyl)
  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