3-({[(6R,7S)-7-Methoxy-5,5-Dioxido-8-Oxo-2-(1-Pyrrolidinylcarbonyl)-5-Thia-1-Azabicyclo[4.2.0]Oct-2-En-3-Yl]Methyl}Sulfanyl)-2-Methyl-1,2-Dihydro-1,2,4-Triazine-5,6-Dione

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Properties Simple | Detailed

Formula C17H21N5O7S2
IUPAC Name 3-[[(6r,7s)-7-methoxy-5,5,8-trioxo-2-(pyrrolidine-1-carbonyl)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methylsulfanyl]-2-methyl-1h-1,2,4-triazine-5,6-dione
Molecular Mass 471.508 g·mol−1
Heat of Formation -740.4 ± 16.7 kJ·mol−1
Dipole Moment 5.89 ± 1.08 D
Volume 501.22 Å 3
Surface Area 389.35 Å 2
HOMO Energy -9.21 ± 0.55 eV
LUMO Energy 1.84 ± eV
Point Group Symmetry C1
Synonyms
  • 2-methyl-3-[[(6r,7s)-5,5,8-triketo-7-methoxy-2-(pyrrolidine-1-carbonyl)-5$l^{6}-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methylthio]-1h-1,2,4-triazine-5,6-quinone
  • 3-[[(6r,7s)-7-methoxy-5,5,8-trioxo-2-(oxo-1-pyrrolidinylmethyl)-5$l^{6}-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methylthio]-2-methyl-1h-1,2,4-triazine-5,6-dione
  • 3-[[(6r,7s)-7-methoxy-5,5,8-trioxo-2-pyrrolidin-1-ylcarbonyl-5$l^{6}-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methylsulfanyl]-2-methyl-1h-1,2,4-triazine-5,6-dione
  • 7-methoxy-8-oxo-3-(((1,2,5,6-tetrahydro-2-methyl-5,6-dioxo-1,2,4-triazin-3-yl)thio)methyl)-5-thia-1-aza-6-bicyclo(4.2.0)oct-2-ene-2-pyrrolidenecarboxamide-5-dioxide
  • l 659286
  • l-659286
  • pyrrolidine, 1-((7-methoxy-8-oxo-3-(((1,2,5,6-tetrahydro-2-methyl-5,6-dioxo-1,2,4-triazin-3-yl)thio)methyl)-5-thia-1-azabicyclo(4.2.0)oct-2-en-2-yl)carbonyl)-, s,s-dioxide, (6r-cis)-
CAS Number(s)
  • 119742-06-2
InChIKey CSHLZLLBIGKRRN-MEDUHNTESA-N
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