[(1As,8S,8Ar,8Bs)-8A-Methoxy-5-Methyl-6-({2-[(4-Nitrophenyl)Disulfanyl]Ethyl}Amino)-4,7-Dioxo-1,1A,2,4,7,8,8A,8B-Octahydroazireno[2',3':3,4]Pyrrolo[1,2-A]Indol-8-Yl]Methyl Carbamate

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Properties Simple | Detailed

Formula C23H25N5O7S2
IUPAC Name [(1as,8s,8ar,8bs)-8a-methoxy-5-methyl-6-({2-[(4-nitrophenyl)disulfanyl]ethyl}amino)-4,7-dioxo-1,1a,2,4,7,8,8a,8b-octahydroazireno[2',3':3,4]pyrrolo[1,2-a]indol-8-yl]methyl carbamate
Molecular Mass 547.604 g·mol−1
Heat of Formation -384.4 ± 16.7 kJ·mol−1
Dipole Moment 1.86 ± 1.08 D
Volume 597.07 Å 3
Surface Area 498.75 Å 2
HOMO Energy -8.75 ± 0.55 eV
LUMO Energy 1.14 ± eV
Point Group Symmetry C1
Synonyms
  • azirino(2',3':3,4)pyrrolo(1,2-a)indole-4,7-dione, 8-(((aminocarbonyl)oxy)methyl)-1,1a,2,8,8a,8b-hexahydro-8a-methoxy-5-methyl-6-((2-((4-nitrophenyl)dithio)ethyl)amino)-, (1as-(1aalpha,8beta,8aalpha,8balpha))-
  • bms 181174
  • bms-181174
  • bms-181174-01
  • bmy 25067
  • bmy-25067
  • n-7-(2-(nitrophenyldithio)ethyl)mitomycin c
CAS Number(s)
  • 95056-36-3
InChIKey ZNDJOCJUBZZAMN-USYHLRJESA-N
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