(5R,6S)-6-[(1R)-1-Hydroxyethyl]-3-{[(1-Methyl-2-Pyridiniumyl)Methyl]Sulfanyl}-7-Oxo-1-Azabicyclo[3.2.0]Hept-2-Ene-2-Carboxylate

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Properties Simple | Detailed

Formula C16H19N2O4S+
IUPAC Name (5r,6s)-6-[(1r)-1-hydroxyethyl]-3-[(1-methylpyridin-1-ium-2-yl)methylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
Molecular Mass 335.398 g·mol−1
Heat of Formation -295.2 ± 16.7 kJ·mol−1
Dipole Moment 14.79 ± 1.08 D
Volume 378.15 Å 3
Surface Area 325.31 Å 2
HOMO Energy -8.31 ± 0.55 eV
LUMO Energy -2.25 ± eV
Point Group Symmetry C1
Synonyms
  • (5r,6s)-6-(1-hydroxyethyl)-3-[(1-methyl-2-pyridin-1-iumyl)methylthio]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
  • (5r,6s)-6-(1-hydroxyethyl)-3-[(1-methylpyridin-1-ium-2-yl)methylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
  • (5r,6s)-6-(1-hydroxyethyl)-7-keto-3-[(1-methylpyridin-1-ium-2-yl)methylthio]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
  • 3-((n-methylpyridinium)-2-yl-methylthio)-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo(3.2.0)hept-2-ene-2-carboxylate
  • bmy 25174
  • bmy-25174
  • pyridinium, 2-(((2-carboxy-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo(3.2.0)hept-2-en-3-yl)thio)methyl)-1-methyl-, hydroxide, inner salt, (5r-(5alpha,6alpha(r*)))-
CAS Number(s)
  • 91615-54-2
InChIKey LTUFQPDTYZGGDG-IRUJWGPZSA-N
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