2-methylsulfonyl-5-methyl-6-benzoylcytosine | 1093390-16-9

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 2-methylsulfonyl-5-methyl-6-benzoylcytosine
• 英文别名: (6-Amino-5-methyl-2-methylsulfonyl-pyrimidin-4-yl)-phenyl-methanone；(6-amino-5-methyl-2-methylsulfonylpyrimidin-4-yl)-phenylmethanone
• CAS: 1093390-16-9
• 化学式: C₁₃H₁₃N₃O₃S
• 分子量: 291.331
• InChiKey: KTKLAJUVKKJULP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.5
• 重原子数：
  20
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.15
• 拓扑面积：
  111
• 氢给体数：
  1
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  2-methylsulfonyl-5-methyl-6-benzoylcytosine 、 甲胺 以 四氢呋喃 为溶剂， 反应 0.5h， 以43%的产率得到2-methylamino-5-methyl-6-benzoylcytosine
  参考文献：
  名称：

  Towards novel S-DABOC inhibitors: Synthesis, biological investigation, and molecular modeling studies

  摘要：

  A small family of S-DABO cytosine analogs (S-DABOCs) has been synthesized and biologically evaluated as HIV-1 inhibitor both on wild type (wt) and drug-resistant mutants leading to the identification of an interesting compound (5d). Molecular modeling studies have been finally performed in order to rationalize the results. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.09.070
• 作为产物：
  描述：

  2-methylthio-5-methyl-6-benzoylcytosine 在 Oxone 作用下， 以 甲醇 、 水 为溶剂， 反应 4.0h， 以76%的产率得到2-methylsulfonyl-5-methyl-6-benzoylcytosine
  参考文献：
  名称：

  Towards novel S-DABOC inhibitors: Synthesis, biological investigation, and molecular modeling studies

  摘要：

  A small family of S-DABO cytosine analogs (S-DABOCs) has been synthesized and biologically evaluated as HIV-1 inhibitor both on wild type (wt) and drug-resistant mutants leading to the identification of an interesting compound (5d). Molecular modeling studies have been finally performed in order to rationalize the results. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.09.070

文献信息

• Towards novel S-DABOC inhibitors: Synthesis, biological investigation, and molecular modeling studies
  作者：Marco Radi、Lucilla Angeli、Luigi Franchi、Lorenzo Contemori、Giovanni Maga、Alberta Samuele、Samantha Zanoli、Mercedes Armand-Ugon、Emmanuel Gonzalez、Anuska Llano、Jose A. Esté、Maurizio Botta

  DOI：10.1016/j.bmcl.2008.09.070

  日期：2008.11

  A small family of S-DABO cytosine analogs (S-DABOCs) has been synthesized and biologically evaluated as HIV-1 inhibitor both on wild type (wt) and drug-resistant mutants leading to the identification of an interesting compound (5d). Molecular modeling studies have been finally performed in order to rationalize the results. (C) 2008 Elsevier Ltd. All rights reserved.