sodium;2-[[(2S,3R)-2,6-diamino-7-methyl-5,8-dioxo-4-(sulfomethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]amino]-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-olate | 135043-52-6

• 分子结构分类: 有机化合物 - 核苷、核苷酸和类似物 - 嘌呤核苷
• 英文名称: sodium;2-[[(2S,3R)-2,6-diamino-7-methyl-5,8-dioxo-4-(sulfomethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]amino]-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-olate
• CAS: 135043-52-6
• 化学式: C₂₃H₂₅N₈O₉S*Na
• 分子量: 612.555
• InChiKey: DVYNBMNALJMJCO-ZWAFAILFSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  -5.16
• 重原子数：
  42
• 可旋转键数：
  6
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.43
• 拓扑面积：
  282
• 氢给体数：
  6
• 氢受体数：
  15

反应信息

• 作为产物：
  描述：

  Mitomycin C 在 sodium dithionite 、 oligonucleotide containing a GpC site 作用下， 生成 sodium;2-[[(2S,3R)-2,6-diamino-7-methyl-5,8-dioxo-4-(sulfomethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]amino]-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-olate
  参考文献：
  名称：

  Reaction of sodium dithionite-activated mitomycin C with guanine at noncrosslinkable sequences of oligonucleotides

  摘要：

  The reaction of sodium dithionite activated mitomycin C with guanine at non-cross-linkable sequences in oligonucleotides (as well as DNA) yielded a mixed 1''-deoxyguanosine, 10''-sulfonate mitosene derivative, which has implications for published model activation and DNA alkylation studies of this antitumor antibiotic as well as its in vivo mode of action.

  DOI：

  10.1021/jo00016a005