8-(methylthio)-theophylline | 311801-17-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 咪唑并嘧啶类
• 英文名称: 8-(methylthio)-theophylline
• 英文别名: 8-benzylsulfanyl-1,3-dimethyl-7H-purine-2,6-dione
• CAS: 311801-17-9
• 化学式: C₁₄H₁₄N₄O₂S
• 分子量: 302.357
• InChiKey: BDKCWWUFYQKJJF-UHFFFAOYSA-N

物化性质

• 沸点：
  549.1±60.0 °C(Predicted)
• 密度：
  1.46±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2
• 重原子数：
  21
• 可旋转键数：
  3
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.21
• 拓扑面积：
  94.6
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  [RuClCp(PTA)₂] 、 8-(methylthio)-theophylline 在 KOH 作用下， 以 水 为溶剂， 以78%的产率得到[(C5H5)Ru(1,3,5-triaza-7-phosphaadamantane)2(8-benzylthio-theophyllinate-κS)]
  参考文献：
  名称：

  Water-Soluble Cp Ruthenium Complex Containing 1,3,5-Triaza-7-phosphaadamantane and 8-Thiotheophylline Derivatives: Synthesis, Characterization, and Antiproliferative Activity

  摘要：

  The new water-soluble ruthenium(II) mononuclear complexes [RuCp(X)(PTA)(L)] (X = 8-thio-theophyllinate (TTH-), L = PTA (1), L = PPh3 (7)); (X = 8-methylthio-theophyllinate (8-MTT-), L = PTA (2), L = PPh3 (8)), (X = 8-benzylthiotheophyllinate (8-BzTT(-)), L = PTA (3), L = PPh3. (9)) and binuclear complexes [{RuCp(PTA)(L)}(2)-mu-(Y-kappa N7,N'7)] (Y = bis(S-8-thiotheophyllinate)methane (MBTT2-), L = PTA (4), L = PPh3 (10)), (Y = 1,2-bis(S-8-thiotheophyllinate)ethane (EBTT2-), L= PTA (5), L=PPh3 (11)), (Y=1,3-bis(S-8-thiotheophyllinate)propane (PBTT2-); L = PTA (6), L=PPh3 (12)) have been synthesized and characterized by NMR, IR spectroscopy and elemental analysis. The single crystal X-ray structure of [RuCp(8-MTT-kappa S)(PTA)(2)] (2) was also obtained. The antiproliferative activity of the complexes on cisplatin-sensitive T2 and cisplatin-resistant SKOV3 cell lines has been evaluated.

  DOI：

  10.1021/ic101466u

文献信息

• Palladium phosphine complexes from 8-(thio)-theophylline, 8-(methylthio)-theophylline and 8-(benzylthio)-theophylline
  作者：Antonio Romerosa、Carlos López-Magaña、Mustapha Saoud、Sonia Mañas、Enrique Colacio、José Suárez-Varela

  DOI：10.1016/s0020-1693(00)00177-8

  日期：2000.9

  authenticated by X-ray crystallography. In this complex square-planar coordination about palladium occurs through two deprotonated N7 purine atoms cis to each other, and two triphenylphosphine phosphorus atoms. In this paper, we present and discuss details of the synthesis, characterization and structural properties of the novel complexes. The synthesis and the characterization of 8-(benzylthio)-theophylline

  摘要已合成了一系列钯（II）配合物，并进行了表征，以研究几种8-硫代嘌呤衍生物的配位化学：8-（硫代）-茶碱（8-TTH2），8-（苄硫基）-茶碱（8 -BzTTH）和8-（甲硫基）-茶碱（8-MTTH）。所有配合物均已通过IR和多核（1H，31P，13C NMR）光谱进行了研究。Pd配合物[cis-Pd（8-BzTT）2（PPh3）2]的代表性实例已通过X射线晶体学鉴定。在关于钯的这种复杂的方形平面配位中，两个反质子化的N7嘌呤原子彼此顺式，两个三苯基膦磷原子相伴而生。在本文中，我们提出并讨论了新型配合物的合成，表征和结构性质的细节。
• SMALL MOLECULE PARG INHIBITORS AND METHODS OF USE THEREOF
  申请人：Board of Regents, The University of Texas System

  公开号：US20220202821A1

  公开（公告）日：2022-06-30

  The present disclosure provides methods of inhibiting PARG in cancer cells, including methods comprising administering a PARG inhibitor that modulates position Tyr795 in PARG. Also provided herein are methods of treating and/or preventing cancer comprising administering a PARG inhibitor. In some embodiments, the PARG inhibitors are of the formula: wherein the variables are defined herein.
• [EN] SMALL MOLECULE PARG INHIBITORS AND METHODS OF USE THEREOF<br/>[FR] INHIBITEURS DE PARG À PETITES MOLÉCULES ET LEURS PROCÉDÉS D'UTILISATION
  申请人：UNIV TEXAS

  公开号：WO2020205646A2

  公开（公告）日：2020-10-08

  The present disclosure provides methods of inhibiting PARG in cancer cells, including methods comprising administering a PARG inhibitor that modulates position Tyr795 in PARG. Also provided herein are methods of treating and/or preventing cancer comprising administering a PARG inhibitor. In some embodiments, the PARG inhibitors are of the formula: wherein the variables are defined herein.
• Water-Soluble Cp Ruthenium Complex Containing 1,3,5-Triaza-7-phosphaadamantane and 8-Thiotheophylline Derivatives: Synthesis, Characterization, and Antiproliferative Activity
  作者：Lazhar Hajji、Cristobal Saraiba-Bello、Antonio Romerosa、Gaspar Segovia-Torrente、Manuel Serrano-Ruiz、Paola Bergamini、Alessandro Canella

  DOI：10.1021/ic101466u

  日期：2011.2.7

  The new water-soluble ruthenium(II) mononuclear complexes [RuCp(X)(PTA)(L)] (X = 8-thio-theophyllinate (TTH-), L = PTA (1), L = PPh3 (7)); (X = 8-methylthio-theophyllinate (8-MTT-), L = PTA (2), L = PPh3 (8)), (X = 8-benzylthiotheophyllinate (8-BzTT(-)), L = PTA (3), L = PPh3. (9)) and binuclear complexes [RuCp(PTA)(L)}(2)-mu-(Y-kappa N7,N'7)] (Y = bis(S-8-thiotheophyllinate)methane (MBTT2-), L = PTA (4), L = PPh3 (10)), (Y = 1,2-bis(S-8-thiotheophyllinate)ethane (EBTT2-), L= PTA (5), L=PPh3 (11)), (Y=1,3-bis(S-8-thiotheophyllinate)propane (PBTT2-); L = PTA (6), L=PPh3 (12)) have been synthesized and characterized by NMR, IR spectroscopy and elemental analysis. The single crystal X-ray structure of [RuCp(8-MTT-kappa S)(PTA)(2)] (2) was also obtained. The antiproliferative activity of the complexes on cisplatin-sensitive T2 and cisplatin-resistant SKOV3 cell lines has been evaluated.