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6-N-benzoyl-9-(3,5-O-isopropylidene-3-C-vinyl-β-D-xylofuranosyl)adenine | 188486-36-4

中文名称
——
中文别名
——
英文名称
6-N-benzoyl-9-(3,5-O-isopropylidene-3-C-vinyl-β-D-xylofuranosyl)adenine
英文别名
——
6-N-benzoyl-9-(3,5-O-isopropylidene-3-C-vinyl-β-D-xylofuranosyl)adenine化学式
CAS
188486-36-4
化学式
C22H23N5O5
mdl
——
分子量
437.455
InChiKey
DDPNQYUNBKJJFO-JEYQKGAJSA-N
BEILSTEIN
——
EINECS
——
  • 物化性质
  • 计算性质
  • ADMET
  • 安全信息
  • SDS
  • 制备方法与用途
  • 上下游信息
  • 反应信息
  • 文献信息
  • 表征谱图
  • 同类化合物
  • 相关功能分类
  • 相关结构分类

物化性质

  • 密度:
    1.47±0.1 g/cm3(Predicted)

计算性质

  • 辛醇/水分配系数(LogP):
    2.04
  • 重原子数:
    32.0
  • 可旋转键数:
    4.0
  • 环数:
    5.0
  • sp3杂化的碳原子比例:
    0.36
  • 拓扑面积:
    120.62
  • 氢给体数:
    2.0
  • 氢受体数:
    9.0

上下游信息

  • 上游原料
    中文名称 英文名称 CAS号 化学式 分子量
  • 下游产品
    中文名称 英文名称 CAS号 化学式 分子量

反应信息

  • 作为反应物:
    参考文献:
    名称:
    Studies on the Mechanism of Ribonucleotide Reductases
    摘要:
    Ribonucleotide reductases are enzymes that catalyze the conversion of ribonucleotides to 2'-deoxyribonucleotides. This important reaction is initiated by the generation of a C-3' nucleotide radical and subsequent loss of the 2'-hydroxyl group. In order to model certain steps in this mechanism, selenol ester 23 was prepared and photolyzed providing the first selective chemical access to the 3'-adenosyl radical. From product analysis it could be shown that elimination of the 2'-OH function readily takes place under general base catalysis. The rate coefficient for this reaction was determined by competition kinetics to be 1.5 . 10(6) s(-1) in the presence of 1 M triethylammonium acetate buffer at pH 7. Without catalyst the elimination rate is about 10(3) times slower. It can be concluded that a similar mechanism is also feasible for the key steps of the enzyme catalyzed reaction.
    DOI:
    10.1021/ja962974q
  • 作为产物:
    描述:
    参考文献:
    名称:
    Studies on the Mechanism of Ribonucleotide Reductases
    摘要:
    Ribonucleotide reductases are enzymes that catalyze the conversion of ribonucleotides to 2'-deoxyribonucleotides. This important reaction is initiated by the generation of a C-3' nucleotide radical and subsequent loss of the 2'-hydroxyl group. In order to model certain steps in this mechanism, selenol ester 23 was prepared and photolyzed providing the first selective chemical access to the 3'-adenosyl radical. From product analysis it could be shown that elimination of the 2'-OH function readily takes place under general base catalysis. The rate coefficient for this reaction was determined by competition kinetics to be 1.5 . 10(6) s(-1) in the presence of 1 M triethylammonium acetate buffer at pH 7. Without catalyst the elimination rate is about 10(3) times slower. It can be concluded that a similar mechanism is also feasible for the key steps of the enzyme catalyzed reaction.
    DOI:
    10.1021/ja962974q
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