5-{[2-(4-methoxybenzylsulfanyl)ethyl]{2-[2-(4-methoxybenzylsulfanyl)ethylamino]ethyl}amino}pent-4(E)-enyl-1-(3,5-diacetyl-2-fluoro-2-deoxy-1-β-D-ribofuranosyl)uracil | 809232-62-0

• 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: 5-{[2-(4-methoxybenzylsulfanyl)ethyl]{2-[2-(4-methoxybenzylsulfanyl)ethylamino]ethyl}amino}pent-4(E)-enyl-1-(3,5-diacetyl-2-fluoro-2-deoxy-1-β-D-ribofuranosyl)uracil
• CAS: 809232-62-0
• 化学式: C₄₀H₅₃FN₄O₉S₂
• 分子量: 817.013
• InChiKey: VHNYUXKKJJYBCT-YWELKKBSSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.84
• 重原子数：
  56.0
• 可旋转键数：
  24.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  150.42
• 氢给体数：
  2.0
• 氢受体数：
  14.0

反应信息

• 作为反应物：
  描述：

  5-{[2-(4-methoxybenzylsulfanyl)ethyl]{2-[2-(4-methoxybenzylsulfanyl)ethylamino]ethyl}amino}pent-4(E)-enyl-1-(3,5-diacetyl-2-fluoro-2-deoxy-1-β-D-ribofuranosyl)uracil 在 mercury(II) diacetate 硫化氢 、 potassium carbonate 、 三氟乙酸 作用下， 以 甲醇 为溶剂， 生成 1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(E)-5-[2-sulfanylethyl-[2-(2-sulfanylethylamino)ethyl]amino]pent-1-enyl]pyrimidine-2,4-dione
  参考文献：
  名称：

  Synthesis of a technetium-99m-labeled thymidine analog: a potential HSV1-TK substrate for non-invasive reporter gene expression imaging

  摘要：

  {2-[5-(2'-Fluoro-2'-deoxyuridin-5-yl)pent-4(E)-enyl] [2-(2-mercaptoethyl)aminoethyl]aminoethanethiolato(3)-N,N' ,S,S'}-oxo[Tc-99m]technetium(V), a potential viral thymidine kinase substrate, was synthesized by coupling 2-fluoro-2'-deoxyuridine analog with a N2S2 radiometal chelator, followed by [Tc-99m]technetilim conjugation. The chemical structure of the radioactive probe was characterized by H-1 NMR and high resolution MS using Re-188 conjugated mimics. The radiochemical purity and yield were identified as 98% and 42%, respectively. (C) 2004 Published by Elsevier Ltd.

  DOI：

  10.1016/j.tetlet.2004.09.145
• 作为产物：
  描述：

  2-(4-methoxybenzylsulfanyl)ethylamine 在 cesium hydroxide 、 4 A molecular sieve 、 N,N-二异丙基乙胺 作用下， 以 N,N-二甲基甲酰胺 、 乙腈 为溶剂， 生成 5-{[2-(4-methoxybenzylsulfanyl)ethyl]{2-[2-(4-methoxybenzylsulfanyl)ethylamino]ethyl}amino}pent-4(E)-enyl-1-(3,5-diacetyl-2-fluoro-2-deoxy-1-β-D-ribofuranosyl)uracil
  参考文献：
  名称：

  Synthesis of a technetium-99m-labeled thymidine analog: a potential HSV1-TK substrate for non-invasive reporter gene expression imaging

  摘要：

  {2-[5-(2'-Fluoro-2'-deoxyuridin-5-yl)pent-4(E)-enyl] [2-(2-mercaptoethyl)aminoethyl]aminoethanethiolato(3)-N,N' ,S,S'}-oxo[Tc-99m]technetium(V), a potential viral thymidine kinase substrate, was synthesized by coupling 2-fluoro-2'-deoxyuridine analog with a N2S2 radiometal chelator, followed by [Tc-99m]technetilim conjugation. The chemical structure of the radioactive probe was characterized by H-1 NMR and high resolution MS using Re-188 conjugated mimics. The radiochemical purity and yield were identified as 98% and 42%, respectively. (C) 2004 Published by Elsevier Ltd.

  DOI：

  10.1016/j.tetlet.2004.09.145