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胞苷-D2氘代内标 | 40632-25-5

中文名称
胞苷-D2氘代内标
中文别名
——
英文名称
5,6-dideuteriocytidine
英文别名
5,6-Dideutero-cytidin;5-D-6-D-Cytidin;Cytidine-d2;5,6-dideuterio-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-iminopyrimidin-2-one
胞苷-D2氘代内标化学式
CAS
40632-25-5
化学式
C9H13N3O5
mdl
——
分子量
245.203
InChiKey
UHDGCWIWMRVCDJ-SXFMXZDVSA-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

  • 溶解度:
    DMF:可溶,DMSO:可溶

计算性质

  • 辛醇/水分配系数(LogP):
    -2.1
  • 重原子数:
    17
  • 可旋转键数:
    2
  • 环数:
    2.0
  • sp3杂化的碳原子比例:
    0.56
  • 拓扑面积:
    129
  • 氢给体数:
    4
  • 氢受体数:
    5

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

反应信息

  • 作为产物:
    描述:
    胞苷 在 palladium on activated charcoal 氢气重水 作用下, 反应 48.0h, 以100%的产率得到胞苷-D2氘代内标
    参考文献:
    名称:
    钯催化碱基选择性 HD 交换反应中的核苷在氧化氘中
    摘要:
    我们开发了一种高效且广泛的氘掺入方法,使用异质 Pd/CD 2 OH 2 系统进入核苷的碱基部分。此处介绍的结果提供了一种在 D 2 O 介质中无氘气、完全催化和合成后的氘标记方法。
    DOI:
    10.1055/s-2005-868489
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文献信息

  • Site of Protonation of One-Electron-Reduced Cytosine and Its Derivatives in Aqueous Methanol Glasses
    作者:Paul M. Cullis、Mark E. Malone、Ian D. Podmore、Martyn C. R. Symons
    DOI:10.1021/j100022a051
    日期:1995.6
    Electron paramagnetic resonance spectra of one-electron-reduced cytosine, cytidine, 2'-deoxycytidine, 5'-dCMP, and 3'-dCMP produced by Co-60 gamma-irradiation in aqueous lithium chloride glasses (LiCl/H2O) and aqueous methanol glasses (MeOH/H2O) at 77 K exhibited a triplet which has been interpreted in terms of the radical anion protonating on the exocyclic amino group of the base C(N4+H)(.) (II), The exchangeable nature of the extra proton coupling is demonstrated by the collapse of the triplet into a doublet in LiCl/D2O and CD3OD/D2O glasses. The EPR spectrum of cytidine-5,6-d(2) in either LiCl glasses or aqueous methanol led to a doublet in each case, consistent with the loss of the coupling to the hydrogen on C6, with the remaining coupling due to the protonation on the exocyclic amino group. Comparable experiments in LiCl/D2O or CD3OD/D2O glasses led directly to a singlet. The results in aqueous methanol glasses parallel closely those in aqueous LiCl glasses and provide clear evidence for protonation on the exocyclic amino group even in the absence of metal ion coordination to N3. Hence, N4 protonation of the cytosine radical anion is not a result of metal ion coordination to N3 as has been suggested by others. We suggest that N4 protonation is kinetically controlled, possibly brought about by solvation effects, whereas the N3 protonation would occur under thermodynamic control.
  • Esaki, Hiroyoshi; Aoki, Fumiyo; Maegawa, Tomohiro, Heterocycles, 2005, vol. 66, # 1, p. 361 - 369
    作者:Esaki, Hiroyoshi、Aoki, Fumiyo、Maegawa, Tomohiro、Hirota, Kosaku、Sajiki, Hironao
    DOI:——
    日期:——
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