5,5'-(phenylmethanediyl)bis(6-hydroxy-2-thioxo-2,3-dihydropyrimidin-4(1H)-one)

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪类
• 英文名称: 5,5'-(phenylmethanediyl)bis(6-hydroxy-2-thioxo-2,3-dihydropyrimidin-4(1H)-one)
• 英文别名: 6-hydroxy-5-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)-phenylmethyl]-2-sulfanylidene-1H-pyrimidin-4-one
• 化学式: C₁₅H₁₂N₄O₄S₂
• 分子量: 376.4
• InChiKey: QCVDLBGEHWDUEM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.4
• 重原子数：
  25
• 可旋转键数：
  3
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.07
• 拓扑面积：
  187
• 氢给体数：
  6
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  甲醇 、 水 、 zinc(II) nitrate hexahydrate 、 5,5'-(phenylmethanediyl)bis(6-hydroxy-2-thioxo-2,3-dihydropyrimidin-4(1H)-one) 以56 %的产率得到
  参考文献：
  名称：

  巴比妥酸和硫代巴比妥酸配体过渡金属配合物的脲酶抑制和分子对接研究

  摘要：

  在本文中，我们研究了八种新的第一行过渡金属配合物 (1-8)。基于巴比妥酸和硫代巴比妥酸的多供体配体用于络合反应。使用 FT-IR 和 UV-vis 光谱、元素 (CHN) 分析和单晶 X 射线衍射分析对合成的配合物进行了分析。这些复合物表现出显着的脲酶抑制作用，IC 50 值在 13.73 ± 1.08–43.21 ± 1.50 μM 范围内。我们观察到这些复合物在脲酶活性位点上具有良好的结合方向。分子对接结果与体外观察结果良好相关。

  DOI：

  10.1002/aoc.7466

文献信息

• Drug with antiviral activity (variants)
  申请人：Tets Viktor Veniaminovich

  公开号：US10253037B2

  公开（公告）日：2019-04-09

  The invention relates to the field of organic chemistry and medicine, and more particularly to synthetic substances of the pyrimidine series, namely 2-chloro-5-phenyl-5H-pyrimido[5′,4′:5,6]pyrano[2,3-d]pyrimidine-4-ol derivatives, having antiviral activity. Claimed are a drug with antiviral activity against HIV infection and hepatitis B virus, containing 2-chloro-5-phenyl-5H-pyrimido[5′,4′:5,6]pyrano[2,3-d]pyrimidine-4-ol derivatives of the general formula shown, where: X is selected from the group: H, NO2, Hal, OMe; R1 is selected from the group: Cl, OH; and R2 is selected from the group: Cl, SH, OH; and a drug with antiviral activity against HIV infection, containing a 2-chloro-5-phenyl-5H-pyrimido[5′,4′:5,6]pyrano[2,3-d]pyrimidine-4-ol derivative of the general formula shown, where: X is selected from the group: H, NO2, Hal, OMe; R1 is selected from the group: Cl, OH; and R2 is selected from the group: Cl, SH, OH in combination with a reverse transcriptase inhibitor selected from Retrovir, or in combination with a protease inhibitor selected from Lopinavir, in an effective amount. The result is an effective drug with antiviral activity.

  本发明涉及有机化学和医药领域，尤其涉及具有抗病毒活性的嘧啶系列合成物质，即2-氯-5-苯基-5H-嘧啶并[5′,4′:5,6]吡喃并[2,3-d]嘧啶-4-醇衍生物。所要求的是一种对艾滋病病毒感染和乙型肝炎病毒具有抗病毒活性的药物，含有通式所示的 2-氯-5-苯基-5H-嘧啶基[5′,4′:5,6]吡喃并[2,3-d]嘧啶-4-醇衍生物，其中：X 选自以下组别H、NO2、Hal、OMe；R1 选自以下组：Cl、OH；R2 选自以下组：H、 、Hal、OMe：Cl、OH；R2 选自以下组别：Cl、SH、OH：Cl、SH、OH；以及一种具有抗 HIV 感染病毒活性的药物，含有通式如下的 2-氯-5-苯基-5H-嘧啶并[5′,4′:5,6]吡喃并[2,3-d]嘧啶-4-醇衍生物，其中：X 选自以下组别H、 、Hal、OMe；R1 选自以下组别：Cl、OH；以及 R2 选自以下组别：H、 、Hal、OMe：Cl、OH；以及 R2 选自以下组别：Cl、SH、OH：Cl、SH、OH，以有效量与选自 Retrovir 的逆转录酶抑制剂或与选自 Lopinavir 的蛋白酶抑制剂联合使用。这样就得到了具有抗病毒活性的有效药物。
• Substance which exhibits antiviral and antibacterial activity and is based on derivatives of 2,8-dithioxo-1h-pyrano[2,3d 6,5-d']dipyrimidyne and 10-aza-analogue thereof
  申请人：Tets Veniaminovich Viktor

  公开号：US20070037838A1

  公开（公告）日：2007-02-15

  The invention relates to organic chemistry and medicine, more specifically to synthetic pyrimidine derivatives, i.e. 2,8-dithioxo-1H-pyrano[2,3d,6,5-d′]dipyrimidyne and 10-aza-analogue thereof and to the complexes and salts thereof which exhibit antiviral and antimicrobial activity. Said invention can be used for medicine and veterinary science for treating viral diseases, bacteria-induced diseases and for cosmetology in the form of an additive for preventing and treating infections. The aim of said invention is to develop a novel more efficient substance exhibiting antiviral and antimicrobial activity. The inventive substance which exhibits antiviral and antimicrobial activity is based on derivatives of 2,8-dithioxo-1H-pyrano[2,3d,6,5-d′]dipyrimidyne and 10-aza-analogue thereof and characterised in that it comprises the derivative of said group of general formula A1, M, wherein X is selected from a group O, NH, N-Alkyl; R1 is selected from a group H, Oh, Cl, O-Alkyl, NH 2 , NH-Alkyl, NH—Ar, N(Alkyl) 2 , SH, S-Alkyl, S—Ar, S-Hetaryl; R 2 is selected from a group C 6 H 5 , Aryl, R3 is selected from a group H, Cl, O-Alkyl, NH 2 , NH-Alkyl, NH—Ar, S-Heratyl, M is absent or selected from a group of Na, K, Li, ammonium cation or another pharmacologically acceptable cation; or said complex of pharmacologically acceptable cation with the anion of one of derivatives Al (above-mentioned variants R 1 —R 3 ).
• DRUG WITH ANTIVIRAL ACTIVITY (VARIANTS)
  申请人：Tets Viktor Veniaminovich

  公开号：US20180134723A1

  公开（公告）日：2018-05-17

  The invention relates to the field of organic chemistry and medicine, and more particularly to synthetic substances of the pyrimidine series, namely 2-chloro-5-phenyl-5H-pyrimido[5′,4′:5,6]pyrano[2,3-d]pyrimidine-4-ol derivatives, having antiviral activity. Claimed are a drug with antiviral activity against HIV infection and hepatitis B virus, containing 2-chloro-5-phenyl-5H-pyrimido[5′,4′:5,6]pyrano[2,3-d]pyrimidine-4-ol derivatives of the general formula shown, where: X is selected from the group: H, NO 2 , Hal, OMe; R1 is selected from the group: Cl, OH; and R2 is selected from the group: Cl, SH, OH; and a drug with antiviral activity against HIV infection, containing a 2-chloro-5-phenyl-5H-pyrimido[5′,4′:5,6]pyrano[2,3-d]pyrimidine-4-ol derivative of the general formula shown, where: X is selected from the group: H, NO 2 , Hal, OMe; R1 is selected from the group: Cl, OH; and R2 is selected from the group: Cl, SH, OH in combination with a reverse transcriptase inhibitor selected from Retrovir, or in combination with a protease inhibitor selected from Lopinavir, in an effective amount. The result is an effective drug with antiviral activity.
• US7557116B2
  申请人：——

  公开号：US7557116B2

  公开（公告）日：2009-07-07