1-(5,6-dihydroxyhexyl)-3,7-dimethyl-1H-purine-2,6(3H,7H)-dione | 38975-41-6

• 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-(5,6-dihydroxyhexyl)-3,7-dimethyl-1H-purine-2,6(3H,7H)-dione
• 英文别名: 1-(5,6-dihydroxyhexyl)-3,7-dimethyl-xanthine；1-(5,6-Dihydroxyhexyl)-3,7-dimethylxanthin；1-(5,6-dihydroxy-hexyl)-3,7-dimethyl-3,7-dihydro-purine-2,6-dione；1-(5,6-Dihydroxyhexyl)-3,7-dimethylxanthine；1-(5,6-dihydroxyhexyl)-3,7-dimethylpurine-2,6-dione
• CAS: 38975-41-6
• 化学式: C₁₃H₂₀N₄O₄
• 分子量: 296.326
• InChiKey: XMTDKFOBRLKELE-UHFFFAOYSA-N

物化性质

• 沸点：
  588.3±60.0 °C(Predicted)
• 密度：
  1.41±0.1 g/cm3(Temp: 20 °C; Press: 760 Torr)(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  -0.3
• 重原子数：
  21
• 可旋转键数：
  6
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.62
• 拓扑面积：
  98.9
• 氢给体数：
  2
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  1-(5,6-dihydroxyhexyl)-3,7-dimethyl-1H-purine-2,6(3H,7H)-dione 、 溴化氢 在 碳酸氢钠 作用下， 以 (2S)-N-methyl-1-phenylpropan-2-amine hydrate 为溶剂， 以96%的产率得到1-(5-acetoxy-6-bromohexyl)-3,7-dimethylxanthine
  参考文献：
  名称：

  Amino-alcohol substituted cyclic compounds

  摘要：

  治疗化合物的公式为：(X)j-(核心基团)，其中j为从一到三的整数，核心基团包括一个杂环，该杂环具有一个环或两个融合的环，每个环有五个或六个环原子，A是核心基团的碳原子，连接到(CH.sub.2).sub.m的末端碳原子，而X具有结构，X是一个外消旋体混合物，R或S对映体，溶剂化物，水合物或盐，其结构如下：##STR1## *C是一个手性碳原子，n是从一到四的整数（最好从一到三），(CH.sub.2).sub.n中的一个或多个碳原子可能被酮基或羟基取代，m是从一到十四的整数。独立地，R.sub.1和R.sub.2可以是氢，长度为最多十二个碳原子的直链或支链烷基或烯基，或--(CH.sub.2).sub.w R.sub.5，其中w是从二到十四的整数，R.sub.5是一个单取代，二取代或三取代或未取代的芳基，R.sub.5上的取代基是羟基，氯，氟，溴或C.sub.1-6烷氧基。或共同地，R.sub.1和R.sub.2形成一个取代或未取代的，饱和或不饱和的杂环基团，其碳原子数为四到八，N是一个杂原子。R.sub.3是氢或C.sub.1-3。或者，治疗化合物也可以具有以下公式：##STR2## R.sub.4是氢，长度为最多八个碳原子的直链或支链烷基或烯基，--(CH.sub.2).sub.w R.sub.5，其中w是从二到十四的整数，R.sub.5是一个单取代，二取代或三取代或未取代的芳基，R.sub.5上的取代基是羟基，氯，氟，溴或C.sub.1-6烷氧基，或一个取代或未取代的，饱和或不饱和的杂环基团，其碳原子数为四到八，r和s是独立的从一到四的整数，其和（r+s）不大于五。t是从一到十四的整数，(CH.sub.2).sub.s或(CH.sub.2).sub.t中的一个或多个碳原子可能被酮基或羟基取代。

  公开号：

  US05837703A1
• 作为产物：
  描述：

  4-(2,2-dimethyl-1,3-dioxolane-4-yl)-1-butanol 在 氯化亚砜 、 camphor-10-sulfonic acid 、 potassium carbonate 、 N,N-二异丙基乙胺 、 N,N-二甲基甲酰胺 作用下， 以 甲醇 为溶剂， 反应 1.5h， 生成 1-(5,6-dihydroxyhexyl)-3,7-dimethyl-1H-purine-2,6(3H,7H)-dione
  参考文献：
  名称：

  [EN] SUBSTITUTED XANTHINE DERIVATIVES
  [FR] DÉRIVÉS DE XANTHINE SUBSTITUÉS

  摘要：

  在一个实施例中，本发明涉及一种化合物，其化学式为（I）；或其药用可接受的盐，其中：R1和R2中的每一个可独立选择自-CH3和-CD3；R3是氢或氘；Z1、Z2和Z3中的每一个可独立选择自氢和氘；每个Z4是氢或氘；每个Z5是氢或氘；每个Z6是氢或氘。

  公开号：

  WO2013013052A1

文献信息

• Cell signaling inhibitors
  申请人：Cell Therapeutics, Inc.

  公开号：US05470878A1

  公开（公告）日：1995-11-28

  Therapeutic compounds have the formula: (X)j-(non-cyclic core moiety), j being an integer from one to three, the core moiety is non-cyclic and X is a racemic mixture, R or S enantiomer, solvate, hydrate, or salt of: ##STR1## *C is a chiral carbon atom, n is an integer from one to four (preferably from one to three), one or more carbon atoms of (CH.sub.2).sub.n may be substituted by a keto or hydroxy group, and m is an integer from one to fourteen. Independently, R.sub.1 and R.sub.2 may be a hydrogen, a straight or branched chain alkane or alkene of up to twelve carbon atoms in length, or --(CH.sub.2).sub.w R.sub.5, w being an integer from two to fourteen and R.sub.5 being a mono-, di- or tri-substituted or unsubstituted aryl group, substituents on R.sub.5 being hydroxy, chloro, fluoro, bromo, or C.sub.1-6 alkoxy. Or jointly, R.sub.1 and R.sub.2 form a substituted or unsubstituted, saturated or unsaturated heterocyclic group having from four to eight carbon atoms, N being a hetero atom. R.sub.3 is a hydrogen or C.sub.1-3. Or, therapeutic compounds may also have the formula: ##STR2## R.sub.4 is a hydrogen, a straight or branched chain alkane or alkene of up to eight carbon atoms in length, --(CH.sub.2).sub.w R.sub.5, w being an integer from two to fourteen and R.sub.5 being a mono-, di- or tri-substituted or unsubstituted aryl group, substituents on R.sub.5 being hydroxy, chloro, fluoro, bromo, or C.sub.1-6 alkoxy, or a substituted or unsubstituted, saturated or unsaturated heterocyclic group having from four to eight carbon atoms. r and s are independently integers from one to four, the sum (r+s) not being greater than five. t is an integer from one to fourteen and one or more carbon atoms of (CH.sub.2).sub.s or (CH.sub.2).sub.t may be substituted by a keto or hydroxy group.

  治疗性化合物的化学式为：(X)j-(非环核心基团)，其中j为1到3之间的整数，核心基团为非环状，X为一个消旋混合物、R或S对映体、溶剂化合物、水合物或盐类：*C为手性碳原子，n为1到4之间的整数（最好为1到3），(CH.sub.2).sub.n的一个或多个碳原子可被酮基或羟基取代，m为1到14之间的整数。独立地，R.sub.1和R.sub.2可以是氢、直链或支链烷烯链，长度最多为12个碳原子，或--(CH.sub.2).sub.w R.sub.5，其中w为2到14之间的整数，R.sub.5为单取代、双取代或三取代的芳基基团，R.sub.5上的取代基为羟基、氯、氟、溴或C.sub.1-6烷氧基。或者，R.sub.1和R.sub.2共同形成一个取代或未取代、饱和或不饱和的杂环基团，含有4到8个碳原子，N为杂原子。R.sub.3为氢或C.sub.1-3。或者，治疗性化合物也可以具有以下化学式：R.sub.4为氢、直链或支链烷烯链，长度最多为8个碳原子，--(CH.sub.2).sub.w R.sub.5，其中w为2到14之间的整数，R.sub.5为单取代、双取代或三取代的芳基基团，R.sub.5上的取代基为羟基、氯、氟、溴或C.sub.1-6烷氧基，或者为一个取代或未取代、饱和或不饱和的含有4到8个碳原子的杂环基团。r和s独立地为1到4之间的整数，和不大于5。t为1到14之间的整数，(CH.sub.2).sub.s或(CH.sub.2).sub.t的一个或多个碳原子可被酮基或羟基取代。
• Halogen, isothiocyanate or azide substituted xanthines
  申请人：Cell Therapeutics, Inc.

  公开号：US05670506A1

  公开（公告）日：1997-09-23

  There is disclosed a compound having the formula: ##STR1## wherein n is an integer from 5 to 9, wherein the core moiety is a heterocylic moiety wherein C.sub.a, C.sub.b, and C.sub.c are an R or S enantiomer or racemic mixture and the C.sub.a, C.sub.b, and C.sub.c carbon atoms are bonded together by a single bond, double bond, ether or ester linkages, wherein R.sub.1, R.sub.2 and R.sub.3 are independently halo, hydroxy, hydrogen, keto, isothiocyano, azide or haloacetoxy with the proviso that at least one of R.sub.1, R.sub.2 or R.sub.3 must be a halo, isothiocyano, azide or haloacetoxy group, wherein R.sub.4 is hydrogen, C.sub.1-6 alkyl, C.sub.1-6 alkenyl, cyclo C.sub.4-6 alkyl, or phenyl, and wherein halo refers to fluoro, chloro, bromo and iodo and salts thereof and pharmaceutical compositions thereof.

  公开了一种具有以下公式的化合物：##STR1## 其中n是5到9的整数，核心基团是杂环基团，其中C.sub.a，C.sub.b和C.sub.c是R或S对映体或混合物，C.sub.a，C.sub.b和C.sub.c碳原子由单键，双键，乙醚或酯键连接，其中R.sub.1，R.sub.2和R.sub.3独立地是卤素，羟基，氢，酮，异硫氰酸酯，叠氮化物或卤代乙酸酯，但至少有一个R.sub.1，R.sub.2或R.sub.3必须是卤素，异硫氰酸酯，叠氮化物或卤代乙酸酯基团，其中R.sub.4为氢，C.sub.1-6烷基，C.sub.1-6烯基，环C.sub.4-6烷基或苯基，其中卤素指氟，氯，溴和碘及其盐和药物组成物。
• Substituted xanthine derivatives
  申请人：Tung Roger D.

  公开号：US20090239886A1

  公开（公告）日：2009-09-24

  This invention relates to novel compounds that are substituted xanthine derivatives and pharmaceutically acceptable salts thereof. For example, this invention relates to novel substituted xanthine derivatives that are derivatives of pentoxifylline. This invention also provides compositions comprising one or more compounds of this invention and a carrier and the use of the disclosed compounds and compositions in methods of treating diseases and conditions for which pentoxifylline and related compounds are beneficial.

  本发明涉及新型化合物，即取代黄嘌呤衍生物及其药学上可接受的盐。例如，本发明涉及新型取代黄嘌呤衍生物，它们是戊酰异丙基黄嘌呤的衍生物。本发明还提供了包含本发明中的一种或多种化合物和载体的组合物，以及把所述化合物和组合物用于治疗戊酰异丙基黄嘌呤和相关化合物有益的疾病和病况的方法。
• Substituted amino alcohol compounds
  申请人：Cell Therapeutics, Inc.

  公开号：US05641783A1

  公开（公告）日：1997-06-24

  Disclosed are compounds having a straight or branched aliphatic hydrocarbon structure of formula I: ##STR1## In formula I, n is an integer from one to four and m is an integer from four to twenty. Independently, R.sub.1 and R.sub.2 are hydrogen, a straight or branched chain alkyl, alkenyl or alkynyl of up to twenty carbon atoms in length or --(CH.sub.2).sub.w R.sub.5. If R.sub.1 or R.sub.2 is --(CH.sub.2).sub.w R.sub.5, w may be an integer from one to twenty and R.sub.5 may be an hydroxyl, halo, C.sub.1-8 alkoxyl group or a substituted or unsubstituted carbocycle or heterocycle. Alternatively, R.sub.1 and R.sub.2 may jointly form a substituted or unsubstituted, saturated or unsaturated heterocycle having from four to eight carbon atoms, N being a hetero atom of the resulting heterocycle. R.sub.3 may be either hydrogen or C.sub.1-3. In the compounds, a total sum of carbon atoms comprising R.sub.1 or R.sub.2, (CH.sub.2).sub.n and (CH.sub.2).sub.m does not exceed forty. R.sub.4 is a terminal moiety comprising a substituted or unsubstituted, oxidized or reduced ring system, the ring system having a single ring or two to three fused rings, a ring comprising from three to seven ring atoms. The disclosed compounds are effective agents to inhibit undesirable responses to cell stimuli.

  本文揭示了具有公式I的直链或支链脂肪烃结构的化合物：##STR1## 在公式I中，n是一个从一到四的整数，m是一个从四到二十的整数。独立地，R.sub.1和R.sub.2是氢，长度最多为二十个碳原子的直链或支链烷基，烯基或炔基，或者是--(CH.sub.2).sub.w R.sub.5。如果R.sub.1或R.sub.2是--(CH.sub.2).sub.w R.sub.5，w可以是一个从一到二十的整数，R.sub.5可以是一个羟基，卤素，C.sub.1-8烷氧基团或一个取代或未取代的碳环或杂环。另外，R.sub.1和R.sub.2可以共同形成一个取代或未取代的，饱和或不饱和的，由四到八个碳原子组成的杂环，N是所得杂环的杂原子。R.sub.3可以是氢或C.sub.1-3。在化合物中，包括R.sub.1或R.sub.2，(CH.sub.2).sub.n和(CH.sub.2).sub.m的碳原子总和不超过四十。R.sub.4是一个末端基团，包括一个取代或未取代的，氧化或还原的环系统，该环系统具有单环或两到三个融合环，一个环包含三到七个环原子。所述化合物是有效的抑制细胞刺激引起的不良反应的药剂。
• Amino-alcohol substituted cyclic compounds
  申请人：Cell Therapeutics, Inc.

  公开号：US05837703A1

  公开（公告）日：1998-11-17

  Therapeutic compounds have the formula: (X)j-(core moiety), j being an integer from one to three, the core moiety comprising a core moiety, the core moiety being a heterocycle having one ring or two-fused rings, each ring having five or six ring atoms, A being a carbon atom of the core moiety and attached to a terminal carbon atom of (CH.sub.2).sub.m, and X has a structure and X being a racemic mixture, R or S enantiomer, solvate, hydrate, or salt of: ##STR1## *C is a chiral carbon atom, n is an integer from one to four (preferably from one to three), one or more carbon atoms of (CH.sub.2).sub.n may be substituted by a keto or hydroxy group, and m is an integer from one to fourteen. Independently, R.sub.1 and R.sub.2 may be a hydrogen, a straight or branched chain alkyl or alkenyl of up to twelve carbon atoms in length, or --(CH.sub.2).sub.w R.sub.5, w being an integer from two to fourteen and R.sub.5 being a mono-, di- or tri-substituted or unsubstituted aryl group, substituents on R.sub.5 being hydroxy, chloro, fluoro, bromo, or C.sub.1-6 alkoxyl. Or jointly, R.sub.1 and R.sub.2 form a substituted or unsubstituted, saturated or unsaturated heterocyclic group having from four to eight carbon atoms, N being a hetero atom. R.sub.3 is a hydrogen or C.sub.1-3. Or, therapeutic compounds may also have the formula: ##STR2## R.sub.4 is a hydrogen, a straight or branched chain alkyl or alkenyl of up to eight carbon atoms in length, --(CH.sub.2).sub.w R.sub.5, w being an integer from two to fourteen and R.sub.5 being a mono-, di- or tri-substituted or unsubstituted aryl group, substituents on R.sub.5 being hydroxy, chloro, fluoro, bromo, or C.sub.1-6 alkoxyl, or a substituted or unsubstituted, saturated or unsaturated heterocyclic group having from four to eight carbon atoms, r and s are independently integers from one to four, the sum (r+s) not being greater than five. t is an integer from one to fourteen and one or more carbon atoms of (CH.sub.2).sub.s or (CH.sub.2).sub.t may be substituted by a keto or hydroxyl group.

  治疗化合物的公式为：(X)j-(核心基团)，其中j为从一到三的整数，核心基团包括一个杂环，该杂环具有一个环或两个融合的环，每个环有五个或六个环原子，A是核心基团的碳原子，连接到(CH.sub.2).sub.m的末端碳原子，而X具有结构，X是一个外消旋体混合物，R或S对映体，溶剂化物，水合物或盐，其结构如下：##STR1## *C是一个手性碳原子，n是从一到四的整数（最好从一到三），(CH.sub.2).sub.n中的一个或多个碳原子可能被酮基或羟基取代，m是从一到十四的整数。独立地，R.sub.1和R.sub.2可以是氢，长度为最多十二个碳原子的直链或支链烷基或烯基，或--(CH.sub.2).sub.w R.sub.5，其中w是从二到十四的整数，R.sub.5是一个单取代，二取代或三取代或未取代的芳基，R.sub.5上的取代基是羟基，氯，氟，溴或C.sub.1-6烷氧基。或共同地，R.sub.1和R.sub.2形成一个取代或未取代的，饱和或不饱和的杂环基团，其碳原子数为四到八，N是一个杂原子。R.sub.3是氢或C.sub.1-3。或者，治疗化合物也可以具有以下公式：##STR2## R.sub.4是氢，长度为最多八个碳原子的直链或支链烷基或烯基，--(CH.sub.2).sub.w R.sub.5，其中w是从二到十四的整数，R.sub.5是一个单取代，二取代或三取代或未取代的芳基，R.sub.5上的取代基是羟基，氯，氟，溴或C.sub.1-6烷氧基，或一个取代或未取代的，饱和或不饱和的杂环基团，其碳原子数为四到八，r和s是独立的从一到四的整数，其和（r+s）不大于五。t是从一到十四的整数，(CH.sub.2).sub.s或(CH.sub.2).sub.t中的一个或多个碳原子可能被酮基或羟基取代。