5-bis(3-methyl-5-oxo-1-phenyl-4,5-dihydro-pyrazol-4-yl)methyl-1-(2-deoxy-3,5-di-O-acetylpentafuranosyl)pyrimidine-2,4(1H,3H)-dione | 898225-07-5

• 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-bis(3-methyl-5-oxo-1-phenyl-4,5-dihydro-pyrazol-4-yl)methyl-1-(2-deoxy-3,5-di-O-acetylpentafuranosyl)pyrimidine-2,4(1H,3H)-dione
• 英文别名: [(2R,3S,5R)-3-acetoxy-5-[5-[bis(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methyl]-2,4-dioxo-pyrimidin-1-yl]tetrahydrofuran-2-yl]methyl acetate；[(2R,3S,5R)-3-acetyloxy-5-[5-[bis(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate
• CAS: 898225-07-5
• 化学式: C₃₄H₃₄N₆O₉
• 分子量: 670.679
• InChiKey: UGAUQEVWSYKKLX-UWQDVDDDSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.5
• 重原子数：
  49
• 可旋转键数：
  11
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.35
• 拓扑面积：
  177
• 氢给体数：
  1
• 氢受体数：
  11

反应信息

• 作为产物：
  描述：

  3,5-双-O-乙酰胸苷 在 2,6-二甲基吡啶 、 dipotassium peroxodisulfate 、 copper(II) sulfate 作用下， 以 乙醇 、 水 、 乙腈 为溶剂， 反应 7.0h， 生成 5-bis(3-methyl-5-oxo-1-phenyl-4,5-dihydro-pyrazol-4-yl)methyl-1-(2-deoxy-3,5-di-O-acetylpentafuranosyl)pyrimidine-2,4(1H,3H)-dione
  参考文献：
  名称：

  A pyrimidine–pyrazolone nucleoside chimera with potent in vitro anti-orthopoxvirus activity

  摘要：

  Synthetic hybridization of two privileged drug scaffolds, pyrazolone on the one hand and pyrimidine nucleoside on the other, resulted in the generation of two novel 5-substituted pyrimidine nucleosides with potent in vitro antiviral activity against two representative orthopoxviruses, vaccinia virus and cowpox virus. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.03.043