1-(9-Octadecenyl)-3,7-dimethylxanthine

• 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: 1-(9-Octadecenyl)-3,7-dimethylxanthine
• 英文别名: 3,7-dimethyl-1-[(E)-octadec-9-enyl]purine-2,6-dione
• 化学式: C₂₅H₄₂N₄O₂
• 分子量: 430.634
• InChiKey: DXOKIOIPKWXSLH-VAWYXSNFSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.8
• 重原子数：
  31
• 可旋转键数：
  16
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.72
• 拓扑面积：
  58.4
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  可可碱 、 1-溴十八碳-9-烯 以 水 、 二甲基亚砜 、 丙酮 为溶剂， 以34%的产率得到1-(9-Octadecenyl)-3,7-dimethylxanthine
  参考文献：
  名称：

  Olefin substituted long chain compounds

  摘要：

  公开了一种具有以下结构的烯烃取代化合物：R--（核心基团），其中R是直链碳氢化合物，具有至少一个双键，碳链长度约为6至18个碳原子，多个双键之间至少相隔三个碳原子，最接近核心基团的双键距离核心基团至少五个碳原子，碳氢链可能被羟基、卤素、酮基或二甲氨基基团取代和/或由氧原子中断，以及其盐和药物组合物。

  公开号：

  US05521315A1

文献信息

• Therapeutic compounds containing pyrimidinyl moieties
  申请人：Cell Therapeutics, Inc.

  公开号：US05807862A1

  公开（公告）日：1998-09-15

  Therapeutic compounds with at least one carboxylic acid, ester or amide-substituted side chain have the formula: CORE MOIETY--(R).sub.j wherein j is an integer from one to three. The core moiety is non-cyclic or cyclic (carbocyclic or heterocyclic). R may be selected from among hydrogen, halogen, hydroxyl, amino, substituted or unsubstituted C.sub.(1-10) alkyl, C.sub.(2-10) alkenyl, carbocyclic or heterocyclic groups and at least one R has the formula I: ##STR1## wherein: one or two p are the integer one, otherwise p is two; and n is an integer from three to twenty; R.sub.1 is selected from the group consisting of substituted and unsubstituted CH.sub.2 ; NR.sub.3, R.sub.3 being hydrogen, substituted or unsubstituted C.sub.(1-20) alkyl, C.sub.(1-20) alkoxyl, C.sub.(2-20) alkenyl or C.sub.(1-20) hydroxyalkyl, or carbocyclic or heterocyclic group; O; --CHR.sub.4 O--, R.sub.4 being substituted or unsubstituted C.sub.(1-20) alkyl, C.sub.(1-20) alkoxyl, C.sub.(2-20) alkenyl, C.sub.(1-20) hydroxyalkyl, or R.sub.2 and R.sub.4 join to form a substituted or unsubstituted heterocycle having four to seven ring atoms, the ether group --O-- of --CHR.sub.4 O-- being a member of the heterocycle. R.sub.2 is selected from the group consisting of hydrogen; halogen; substituted or unsubstituted C.sub.(1-10) alkyl; C.sub.(1-10) alkoxyl; C.sub.(2-10) alkenyl; C.sub.(1-10) hydroxyalkyl; --A(R.sub.5).sub.m, A being N or O, m being one or two and R.sub.5 being hydrogen, a substituted or unsubstituted C.sub.(1-10) alkyl, C.sub.(1-10) alkoxyl, C.sub.(2-10) alkenyl or C.sub.(1-10) hydroxyalkyl), or carbocyclic or heterocyclic group. At least one of R.sub.1 is NR.sub.3, O or --CHR.sub.4 O--, or R.sub.2 is --A(R.sub.5).sub.m. The compounds and pharmaceutical compositions thereof are useful as therapies for diseases advanced via intracellular signaling through specific intracellular signaling pathways by mediating a signaling response to an external stimuli.

  具有至少一个羧酸、酯或酰胺取代侧链的治疗化合物具有以下公式：CORE MOIETY--(R).sub.j，其中j是从一到三的整数。核心基团是非环状或环状（碳环或杂环）。R可以从氢、卤素、羟基、氨基、取代或未取代的C.sub.(1-10)烷基、C.sub.(2-10)烯基、碳环或杂环基团中选择，至少一个R具有以下公式I：##STR1##其中：一个或两个p是整数一，否则p是二；n是从三到二十的整数；R.sub.1从取代和未取代的CH.sub.2；NR.sub.3中选择，R.sub.3为氢、取代或未取代的C.sub.(1-20)烷基、C.sub.(1-20)烷氧基、C.sub.(2-20)烯基或C.sub.(1-20)羟基烷基，或碳环或杂环基团；O；--CHR.sub.4 O--，R.sub.4为取代或未取代的C.sub.(1-20)烷基、C.sub.(1-20)烷氧基、C.sub.(2-20)烯基、C.sub.(1-20)羟基烷基，或R.sub.2和R.sub.4结合形成具有四到七个环原子的取代或未取代杂环，--CHR.sub.4 O--的醚基--O--是杂环的成员。R.sub.2从氢、卤素、取代或未取代的C.sub.(1-10)烷基、C.sub.(1-10)烷氧基、C.sub.(2-10)烯基、C.sub.(1-10)羟基烷基；--A(R.sub.5).sub.m中选择，A为N或O，m为一或二，R.sub.5为氢、取代或未取代的C.sub.(1-10)烷基、C.sub.(1-10)烷氧基、C.sub.(2-10)烯基或C.sub.(1-10)羟基烷基，或碳环或杂环基团。R.sub.1中至少有一个为NR.sub.3、O或--CHR.sub.4 O--，或R.sub.2为--A(R.sub.5).sub.m。这些化合物及其制药组合物可用作通过介导对外部刺激的信号响应来通过特定细胞内信号传导途径推进的疾病的治疗方法。
• Therapeutic compounds containing xanthinyl
  申请人：Cell Therapeutics, Inc.

  公开号：US06100271A1

  公开（公告）日：2000-08-08

  Therapeutic compounds with at least one carboxylic acid, ester or amide-substituted side chain have the formula: CORE MOIETY --(R).sub.j wherein j is an integer from one to three. The core moiety is non-cyclic or cyclic (carbocyclic or heterocyclic). R may be selected from among hydrogen, halogen, hydroxyl, amino, substituted or unsubstituted C.sub.(1-10) alkyl, C.sub.(2-10) alkenyl, carbocyclic or heterocyclic groups and at least one R has the formula I: ##STR1## wherein: one or two p are the integer one, otherwise p is two; and n is an integer from three to twenty; R.sub.1 is selected from the group consisting of substituted and unsubstituted CH.sub.2 ; NR.sub.3, R.sub.3 being hydrogen, substituted or unsubstituted C.sub.(1-20) alkyl, C.sub.(1-20) alkoxyl, C.sub.(2-20) alkenyl or C.sub.(1-20) hydroxyalkyl, or carbocyclic or heterocyclic group; O; --CHR.sub.4 O--, R.sub.4 being substituted or unsubstituted C.sub.(1-20) alkyl, C.sub.(1-20) alkoxyl, C.sub.(2-20) alkenyl, C.sub.(1-20) hydroxyalkyl, or R.sub.2 and R.sub.4 join to form a substituted or unsubstituted heterocycle having four to seven ring atoms, the ether group --O-- of --CHR.sub.4 O-- being a member of the heterocycle. R.sub.2 is selected from the group consisting of hydrogen; halogen; substituted or unsubstituted C.sub.(1-10) alkyl; C.sub.(1-10) alkoxyl; C.sub.(2-10) alkenyl; C.sub.(1-10) hydroxyallyl; --A(R.sub.5).sub.m, A being N or O, m being one or two and R.sub.5 being hydrogen, a substituted or unsubstituted C.sub.(1-10) alkyl, C.sub.(1-10) alkoxyl, C.sub.(2-10) alkenyl or C.sub.(1-10) hydroxyalkyl), or carbocyclic or heterocyclic group. At least one of R.sub.1 is NR.sub.3, O or --CHR.sub.4 O--, or R.sub.2 is --A(R.sub.5).sub.m. The compounds and pharmaceutical compositions thereof are useful as therapies for diseases advanced via intracellular signaling through specific intracellular signaling pathways by mediating a signaling response to an external stimuli.

  具有至少一个羧酸、酯或酰胺取代侧链的治疗化合物具有以下公式：CORE MOIETY --(R).sub.j，其中j是从一到三的整数。核心基团是非环状或环状（碳环或杂环）。R可以从氢、卤素、羟基、氨基、取代或未取代的C.sub.(1-10)烷基、C.sub.(2-10)烯基、碳环或杂环基团中选择，至少一个R具有以下公式I：##STR1##其中：一个或两个p是整数一，否则p为二；n是从三到二十的整数；R.sub.1从取代和未取代的CH.sub.2；NR.sub.3中选择，R.sub.3为氢、取代或未取代的C.sub.(1-20)烷基、C.sub.(1-20)烷氧基、C.sub.(2-20)烯基或C.sub.(1-20)羟基烷基，或碳环或杂环基团；O；--CHR.sub.4 O--，R.sub.4为取代或未取代的C.sub.(1-20)烷基、C.sub.(1-20)烷氧基、C.sub.(2-20)烯基、C.sub.(1-20)羟基烷基，或R.sub.2和R.sub.4结合形成具有四到七个环原子的取代或未取代杂环，--CHR.sub.4 O--的醚基--O--为杂环的成员。R.sub.2从氢；卤素；取代或未取代的C.sub.(1-10)烷基；C.sub.(1-10)烷氧基；C.sub.(2-10)烯基；C.sub.(1-10)羟基烯基；--A(R.sub.5).sub.m中选择，A为N或O，m为一或二，R.sub.5为氢、取代或未取代的C.sub.(1-10)烷基、C.sub.(1-10)烷氧基、C.sub.(2-10)烯基或C.sub.(1-10)羟基烷基，或碳环或杂环基团。R.sub.1中至少有一个为NR.sub.3、O或--CHR.sub.4 O--，或R.sub.2为--A(R.sub.5).sub.m。这些化合物及其制药组合物可用作通过介导对外部刺激的信号响应来通过特定细胞内信号传导途径推进的疾病的治疗方法。
• Olefin substituted long chain compounds
  申请人：Cell Therapeutics, Inc.

  公开号：US05521315A1

  公开（公告）日：1996-05-28

  There is disclosed an olefin-substituted compound having the formula: R--(core moiety), wherein R is a straignt chain hydrocarbon having at least one double bond and a carbon chain length of from about 6 to about 18 carbon atoms, wherein multiple double bonds are separated from each other by at least three carbon atoms, wherein the closest double bond to the core moiety is at least five carbon atoms from the core moiety, and wherein the hydrocarbon chain may be substituted by a hydroxyl, halo, keto or dimethylanimo group and/or interrupted by an oxygen atom and salts thereof and pharmaceutical compositions thereof.

  公开了一种具有以下结构的烯烃取代化合物：R--（核心基团），其中R是直链碳氢化合物，具有至少一个双键，碳链长度约为6至18个碳原子，多个双键之间至少相隔三个碳原子，最接近核心基团的双键距离核心基团至少五个碳原子，碳氢链可能被羟基、卤素、酮基或二甲氨基基团取代和/或由氧原子中断，以及其盐和药物组合物。
• NOVEL EPOXIDE-CONTAINING COMPOUNDS
  申请人：CELL THERAPEUTICS, INC.

  公开号：EP0662834A1

  公开（公告）日：1995-07-19
• EP0662834A4
  申请人：——

  公开号：EP0662834A4

  公开（公告）日：1996-04-17