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 | 898225-09-7

• 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: 5-[bis(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidine-2,4-dione；5-[bis(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
• CAS: 898225-09-7
• 化学式: C₃₀H₃₀N₆O₇
• 分子量: 586.604
• InChiKey: ZRNMENLOYXEZTM-XWESOOCRSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.9
• 重原子数：
  43
• 可旋转键数：
  7
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  164
• 氢给体数：
  3
• 氢受体数：
  9

反应信息

• 作为产物：
  描述：

  1-((2R,4R,5R)-tetrahydro-4-hydroxy-5-(hydroxymethyl)furan-2-yl)-5-(dimethoxymethyl)pyrimidine-2,4(1H,3H)-dione 在 溶剂黄146 作用下， 以 乙醇 为溶剂， 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