methyl [3-({[3-(6-amino-2-butoxy-8-oxo-7,8-dihydro-9H-purin-9-yl)propyl]amino}methyl)phenyl]acetate

• 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: methyl [3-({[3-(6-amino-2-butoxy-8-oxo-7,8-dihydro-9H-purin-9-yl)propyl]amino}methyl)phenyl]acetate
• 英文别名: Methyl[3-({[3-(6-amino-2-butoxy-8-oxo-7,8-dihydro-9h-purin-9-yl)propyl]amino}methyl)phenyl]acetate；methyl 2-[3-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propylamino]methyl]phenyl]acetate
• 化学式: C₂₂H₃₀N₆O₄
• 分子量: 442.518
• InChiKey: YXMWUNPXWODMPF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.8
• 重原子数：
  32
• 可旋转键数：
  13
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.45
• 拓扑面积：
  132
• 氢给体数：
  3
• 氢受体数：
  8

反应信息

• 作为反应物：
  描述：

  methyl [3-({[3-(6-amino-2-butoxy-8-oxo-7,8-dihydro-9H-purin-9-yl)propyl]amino}methyl)phenyl]acetate 、 1-甲基哌啶-4-甲酸盐酸盐 在 N,N-二异丙基乙胺 、 Methanaminium,N-[(dimethylamino)(3H-1,2,3-triazolo[4,5-b]pyridin-3-yloxy)methylene]-N-methyl-, hexafluorophosphate(1-) 作用下， 以 N-甲基吡咯烷酮 为溶剂， 反应 5.0h， 生成 methyl [3-({[3-(6-amino-2-butoxy-8-oxo-7,8-dihydro-9H-purin-9-yl)propyl][(1-methylpiperidin-4-yl)carbonyl]amino}methyl)phenyl]acetate
  参考文献：
  名称：

  WO2008/4948

  摘要：

  公开号：
• 作为产物：
  描述：

  6-amino-9-(3-aminopropyl)-2-butoxy-7,9-dihydro-8H-purin-8-one 、 3-甲酰基苯乙酸甲酯 在 三乙酰氧基硼氢化钠 作用下， 以 N-甲基吡咯烷酮 为溶剂， 反应 20.25h， 生成 methyl [3-({[3-(6-amino-2-butoxy-8-oxo-7,8-dihydro-9H-purin-9-yl)propyl]amino}methyl)phenyl]acetate
  参考文献：
  名称：

  WO2008/4948

  摘要：

  公开号：

文献信息

• 9-Substituted 8-oxoadenine compound
  申请人：Kurimoto Ayumu

  公开号：US20070190071A1

  公开（公告）日：2007-08-16

  The present invention provides an 8-oxoadenine compound having immunemodulating activities such as an interferon inducing activity and useful as an antiviral agent and antiallergic agent, which is represented by the following formula (1): [wherein the ring A represents a 6-10 membered aromatic carbocyclic ring and the like, R represents a halogen atom, an alkyl group and the like, n represents an integer of 0-2, Z 1 represents alkylene, X 2 represents oxygen atom, sulfur atom, SO 2 , NR 5 , CO, CONR 5 , NR 5 CO and the like, Y 1 , Y 2 and Y 3 represent independently a single bond or an alkylene group, X 1 represents oxygen atom, sulfur atom, NR 4 (R 4 is hydrogen atom or an alkyl group) or a single bond, R 2 represents a substituted or unsubstituted alkyl group, R 1 represents hydrogen atom, hydroxy group, an alkoxy group, an alkoxycarbonyl group or a haloalkyl group] or its pharmaceutically acceptable salt.

  本发明提供了一种具有免疫调节活性的8-氧腺嘌呤化合物，例如干扰素诱导活性，并且可用作抗病毒剂和抗过敏剂，其化学式如下（1）所示：[其中，环A代表6-10个成员的芳香环烷基环等，R代表卤素原子，烷基等，n代表0-2的整数，Z1代表烷基，X2代表氧原子，硫原子，SO2，NR5，CO，CONR5，NR5CO等，Y1，Y2和Y3独立地代表单键或烷基，X1代表氧原子，硫原子，NR4（R4为氢原子或烷基）或单键，R2代表取代或未取代的烷基，R1代表氢原子，羟基，烷氧基，烷氧羰基或卤代烷基]或其药学上可接受的盐。
• 8-OXOADENINE DERIVATIVES ACTING AS MODULATORS OF TLR7
  申请人：Cook Anthony

  公开号：US20100240623A1

  公开（公告）日：2010-09-23

  The present invention provides 8-oxoadenine derivatives, processes for their preparation, pharmaceutical compositions containing them and their use in therapy. The 8-oxoadenine derivatives act as modulators of Toll-like Receptor (TLR) 7 and thus may be used in the treatment of asthma, hepatitis, allergic diseases, viral and bacterial infection as well as cancer.

  本发明提供8-氧腺嘌呤衍生物、其制备过程、含有它们的药物组合物以及它们在治疗中的应用。这些8-氧腺嘌呤衍生物作为Toll样受体（TLR）7的调节剂，因此可用于哮喘、肝炎、过敏性疾病、病毒和细菌感染以及癌症的治疗。
• 9-SUBSTITUTED 8-OXOADENINE COMPOUND
  申请人：KURIMOTO Ayumu

  公开号：US20110306610A1

  公开（公告）日：2011-12-15

  The present invention provides an 8-oxoadenine compound having immunemodulating activities such as an interferon inducing activity and useful as an antiviral agent and antiallergic agent, which is represented by the following formula (1): [wherein the ring A represents a 6-10 membered aromatic carbocyclic ring and the like, R represents a halogen atom, an alkyl group and the like, n represents an integer of 0-2, Z 1 represents alkylene, X 2 represents oxygen atom, sulfur atom, SO 2 , NR 5 , CO, CONR 5 , NR 5 CO and the like, Y 1 , Y 2 and Y 3 represent independently a single bond or an alkylene group, X 1 represents oxygen atom, sulfur atom, NR 4 (R 4 is hydrogen atom or an alkyl group) or a single bond, R 2 represents a substituted or unsubstituted alkyl group, R 1 represents hydrogen atom, hydroxy group, an alkoxy group, an alkoxycarbonyl group or a haloalkyl group] or its pharmaceutically acceptable salt.

  本发明提供了一种具有免疫调节活性的8-氧腺嘌呤化合物，例如干扰素诱导活性，并且作为抗病毒剂和抗过敏剂有用，其由以下式子（1）表示：[其中，环A表示6-10个成员的芳香环烃环等，R表示卤素原子，烷基等，n表示0-2的整数，Z1表示烷基，X2表示氧原子，硫原子，SO2，NR5，CO，CONR5，NR5CO等，Y1，Y2和Y3表示独立的单键或烷基，X1表示氧原子，硫原子，NR4（R4为氢原子或烷基）或单键，R2表示取代或未取代的烷基，R1表示氢原子，羟基，烷氧基，烷氧羰基或卤代烷基]或其药学上可接受的盐。
• 8-oxoadenine derivatives acting as modulators of TLR7
  申请人：AstraZeneca AB

  公开号：US08138172B2

  公开（公告）日：2012-03-20

  The present invention provides 8-oxoadenine derivatives, processes for their preparation, pharmaceutical compositions containing them and their use in therapy. The 8-oxoadenine derivatives act as modulators of Toll-like Receptor (TLR) 7 and thus may be used in the treatment of asthma, hepatitis, allergic diseases, viral and bacterial infection as well as cancer.

  本发明提供8-氧腺嘌呤衍生物，其制备方法，含有它们的制药组合物以及它们在治疗中的应用。这些8-氧腺嘌呤衍生物作为调节Toll样受体（TLR）7的调节剂，因此可用于治疗哮喘、肝炎、过敏性疾病、病毒和细菌感染以及癌症。
• 9-Substituted 8-Oxoadenine Compound
  申请人：Kurimoto Ayumu

  公开号：US20140045837A1

  公开（公告）日：2014-02-13

  The present invention provides an 8-oxoadenine compound having immunomodulating activities such as an interferon inducing activity and useful as an antiviral agent and antiallergic agent, which is represented by the following formula (1): [wherein the ring A represents a 6-10 membered aromatic carbocyclic ring and the like, R represents a halogen atom, an alkyl group and the like, n represents an integer of 0-2, Z 1 represents alkylene, X 2 represents oxygen atom, sulfur atom, SO 2 , NR 5 , CO, CONR 5 , NR 5 CO and the like, Y 1 , Y 2 and Y 3 represent independently a single bond or an alkylene group, X 1 represents oxygen atom, sulfur atom, NR 4 (R 4 is hydrogen atom or an alkyl group) or a single bond, R 2 represents a substituted or unsubstituted alkyl group, R 1 represents hydrogen atom, hydroxy group, an alkoxy group, an alkoxycarbonyl group or a haloalkyl group] or its pharmaceutically acceptable salt.

  本发明提供了一种具有免疫调节活性的8-氧腺嘌呤化合物，例如干扰素诱导活性，并可用作抗病毒剂和抗过敏剂，其化学式表示为（1）：[其中环A代表6-10个成员的芳香环烃环等，R代表卤素原子，烷基等，n代表0-2的整数，Z1代表烷基，X2代表氧原子，硫原子，SO2，NR5，CO，CONR5，NR5CO等，Y1，Y2和Y3分别代表单键或烷基，X1代表氧原子，硫原子，NR4（R4为氢原子或烷基）或单键，R2代表取代或未取代的烷基，R1代表氢原子，羟基，烷氧基，烷氧羰基或卤代烷基]或其药学上可接受的盐。