2-propylthio-6-([4-methoxylbenzyl]amino)-9-β-D-ribofuranosyl purine | 1379453-72-1

• 分子结构分类: 有机化合物 - 核苷、核苷酸和类似物 - 嘌呤核苷
• 英文名称: 2-propylthio-6-([4-methoxylbenzyl]amino)-9-β-D-ribofuranosyl purine
• 英文别名: 2-propylthio-6-([4-methoxylbenzyl]amino)-9-beta-D-ribofuranosyl purine；(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(4-methoxyphenyl)methylamino]-2-propylsulfanylpurin-9-yl]oxolane-3,4-diol
• CAS: 1379453-72-1
• 化学式: C₂₁H₂₇N₅O₅S
• 分子量: 461.542
• InChiKey: FMJUXCBZBBLVLW-WVSUBDOOSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.8
• 重原子数：
  32
• 可旋转键数：
  9
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.48
• 拓扑面积：
  160
• 氢给体数：
  4
• 氢受体数：
  10

反应信息

• 作为产物：
  描述：

  鸟苷 在 4-二甲氨基吡啶 、 四乙基氯化铵 、 sodium 、 N,N-二甲基苯胺 、 三乙胺 、 三氯氧磷 、 亚硝酸异戊酯 作用下， 以 乙醇 、 乙腈 为溶剂， 生成 2-propylthio-6-([4-methoxylbenzyl]amino)-9-β-D-ribofuranosyl purine
  参考文献：
  名称：

  基于使用 CoMFA、CoMSIA 和 SOMFA 的 3D-QSAR 分析，作为抗血小板聚集抑制剂的新型腺苷衍生物的基本结构特征

  摘要：

  摘要——在本研究中，对一系列新型腺苷衍生物进行了比较分子场分析 (CoMFA)、比较分子相似性指数分析 (CoMSIA) 和自组织分子场分析 (SOMFA)。显着相关系数（CoMFA，q 2 = 0.560，r 2 = 0.940，F 值 = 71.850，SEE = 0.097；CoMSIA，q 2 = 0.528，r 2 = 0.943，F 值 = 29.29 和 SEE1，SEE = 0.097）。 2 = 0.615, $$r_{{{\text{cv}}}}^{{\text{2}}}$$ = 0.577, F value = 60.797, and SEE = 0.226) 得到了生成的模型使用测试集进行验证。通过详细分析相应的等高线图，设计出具有潜在功效的新型腺苷衍生物，用于未来的合成。

  DOI：

  10.1134/s1068162020030103

文献信息

• Ribofuranosyl Purine Compounds, Methods for Preparing the Same and Use Thereof
  申请人：Du Hongguang

  公开号：US20140005138A1

  公开（公告）日：2014-01-02

  The present invention relates to the compounds of the formulae (I) and (I-1) and the process for preparing the same, uses of the compounds for the treatment of diseases associated with platelet aggregation and in the manufacture of a medicament for the treatment of diseases associated with platelet aggregation, and relates to a pharmaceutical composition and a pharmaceutical formulation containing the compounds, wherein the definitions of R 1 , R 2 , R 3 and R 2a in the formulae are the same as those in the description.

  本发明涉及公式（I）和（I-1）的化合物，以及制备这些化合物的过程，这些化合物用于治疗与血小板聚集有关的疾病，并用于制造用于治疗与血小板聚集有关的疾病的药物，涉及含有这些化合物的药物组合物和药物配方，其中公式中R1、R2、R3和R2a的定义与描述中的相同。
• Synthesis of N6-alkyl(aryl)-2-alkyl(aryl)thioadenosines as antiplatelet agents
  作者：Guocheng Liu、Jiaxi Xu、Ning Chen、Si Zhang、Zhongren Ding、Hongguang Du

  DOI：10.1016/j.ejmech.2012.03.047

  日期：2012.7

  A series of novel N-6-alkyl(aryl)-2-alkyl(aryl)thioadenosines were synthesized, and their human antiplatelet aggregation activities were evaluated by the stimulation of adenosine 5'-diphosphate (ADP). Some of these compounds showed strong activity, among which compound 5b(11) displayed the highest activity with an IC50 value of 29 +/- 3 mu M. Furthermore, five compounds were tested against arachidonic acid (AA)-induced human platelet aggregation. The results showed that compound 5b(10) exhibited the highest activity with an IC50 value of 3 +/- 2 mu M. The adenosine derivatives substituted with a phenethyl group at the N-6 position and a methylthio or ethylthio group at the C-2 position displayed high antiplatelet aggregation activity. (C) 2012 Elsevier Masson SAS. All rights reserved.
• RIBOFURANOSYL PURINE COMPOUNDS FOR TREATING DISEASES ASSOCIATED WITH PLATELET AGGREGATION
  申请人：Beijing KBD Pharmaceuticals Co., Ltd.

  公开号：EP2669292B1

  公开（公告）日：2017-03-29
• Essential Structural Profile of Novel Adenosine Derivatives as Antiplatelet Aggregation Inhibitors Based on 3D-QSAR Analysis Using CoMFA, CoMSIA, and SOMFA
  作者：Shunlai Li、XueFeng Bao、Chenghu Lu、Chaorui Ren、Guocheng Liu、Hongguang Du

  DOI：10.1134/s1068162020030103

  日期：2020.5

  Abstact —In this study, comparative molecular field analysis (CoMFA), comparative molecular similarity indices analysis (CoMSIA), and the self-organizing molecular field analysis (SOMFA) were performed on a series of novel adenosine derivatives. Significant correlation coefficients (CoMFA, q 2 = 0.560, r 2 = 0.940, F value = 71.850, and SEE = 0.097; CoMSIA, q 2 = 0.528, r 2 = 0.943, F value = 29.29

  摘要——在本研究中，对一系列新型腺苷衍生物进行了比较分子场分析 (CoMFA)、比较分子相似性指数分析 (CoMSIA) 和自组织分子场分析 (SOMFA)。显着相关系数（CoMFA，q 2 = 0.560，r 2 = 0.940，F 值 = 71.850，SEE = 0.097；CoMSIA，q 2 = 0.528，r 2 = 0.943，F 值 = 29.29 和 SEE1，SEE = 0.097）。 2 = 0.615, $$r_\textcv}}}}^\text2}}}$$ = 0.577, F value = 60.797, and SEE = 0.226) 得到了生成的模型使用测试集进行验证。通过详细分析相应的等高线图，设计出具有潜在功效的新型腺苷衍生物，用于未来的合成。