Ethyl (2,6-diaminopurin-9-yl)acetate | 202343-69-9

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: Ethyl (2,6-diaminopurin-9-yl)acetate
• 英文别名: 9H-Purine-9-acetic acid, 2,6-diamino-, ethyl ester；ethyl 2-(2,6-diaminopurin-9-yl)acetate
• CAS: 202343-69-9
• 化学式: C₉H₁₂N₆O₂
• 分子量: 236.233
• InChiKey: XQOLGESQFOHIBU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.3
• 重原子数：
  17
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  122
• 氢给体数：
  2
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  (2,6-Diazido-purin-9-yl)-acetic acid ethyl ester 在 palladium on activated charcoal 氢气 作用下， 以 乙醇 为溶剂， 反应 96.0h， 以39%的产率得到Ethyl (2,6-diaminopurin-9-yl)acetate
  参考文献：
  名称：

  2,6-Diamino-9-(carboxymethyl)purine Ethyl Ester

  摘要：

  In the crystal structure of the title compound (as its hemihydrate, C9H12N6O2 . 0.5H(2)O), a potential intermediate for the synthesis of peptidic nucleic acids containing 2,6-diaminopurine, the asymmetric unit contains two molecules, one ordered and the other with twofold positional disorder about a pivot point near the 6-amino group, together with one water molecule. The side chain emerges at N9 with C8-N9-C10-C11 torsion angles of 93.0(2) and 50.8(6)/-97.0(6)degrees, respectively.

  DOI：

  10.1107/s0108270197006598

文献信息

• SEQUENCE SPECIFIC DOUBLE-STRANDED DNA/RNA BINDING COMPOUNDS AND USES THEREOF
  申请人：RAYAN ANWAR

  公开号：US20100284959A1

  公开（公告）日：2010-11-11

  The present invention provides specific double-stranded DNA/RNA binding compounds having a polymeric structure, which are in fact, triplex forming molecules capable of binding tightly and specifically to predetermined sequences in the major groove of double stranded nucleic acid molecules; as well as pharmaceutical compositions comprising thereof. The triplex forming molecules and the pharmaceutical compositions of the invention can be used for various therapeutic applications such as site-specific modulation of gene expression and targeting of DNA or RNA damage, as well as for diagnostic applications in vitro.

  本发明提供了具有聚合结构的特定双链DNA / RNA结合化合物，实际上是三链形成分子，能够紧密而特异地结合到双链核酸分子的主沟槽中的预定序列；以及包括它们的制药组合物。本发明的三链形成分子和制药组合物可用于各种治疗应用，例如位点特异性基因表达调节和DNA或RNA损伤的靶向，以及体外诊断应用。
• Synthesis of peptide nucleic acids
  申请人：PNA Diagnostics ApS Applied Biosystems

  公开号：EP1085020B1

  公开（公告）日：2004-03-17
• [EN] SEQUENCE SPECIFIC DOUBLE-STRANDED DNA/RNA BINDING COMPOUNDS AND USES THEREOF<br/>[FR] COMPOSÉS DE LIAISON À L'ADN/ARN DOUBLE BRIN SPÉCIFIQUES DE CERTAINES SÉQUENCES ET LEURS UTILISATIONS
  申请人：GENEARREST LTD

  公开号：WO2012011114A2

  公开（公告）日：2012-01-26

  The present invention provides specific double-stranded DNA/RNA binding compounds having a polymeric structure, which are in fact, triplex forming molecules capable of binding tightly and specifically to predetermined sequences in the major groove of double stranded nucleic acid molecules; as well as pharmaceutical compositions comprising thereof. The triplex forming molecules and the pharmaceutical compositions of the invention can be used for various therapeutic applications such as site-specific modulation of gene expression, targeting of DNA or RNA damage, and gene knockout, as well as for diagnostic applications in vitro.
• 2,6-Diamino-9-(carboxymethyl)purine Ethyl Ester
  作者：G. Sood、C. H. Schwalbe、W. Fraser

  DOI：10.1107/s0108270197006598

  日期：1997.11.15

  In the crystal structure of the title compound (as its hemihydrate, C9H12N6O2 . 0.5H(2)O), a potential intermediate for the synthesis of peptidic nucleic acids containing 2,6-diaminopurine, the asymmetric unit contains two molecules, one ordered and the other with twofold positional disorder about a pivot point near the 6-amino group, together with one water molecule. The side chain emerges at N9 with C8-N9-C10-C11 torsion angles of 93.0(2) and 50.8(6)/-97.0(6)degrees, respectively.