(5R,6S)-6-[(1R)-1-Hydroxyethyl]-3-(Methylsulfanyl)-7-Oxo-1-Azabicyclo[3.2.0]Hept-2-Ene-2-Carboxylic Acid

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Properties Simple | Detailed

Formula C10H13NO4S
IUPAC Name (5r,6s)-6-[(1r)-1-hydroxyethyl]-3-methylsulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
Molecular Mass 243.280 g·mol−1
Heat of Formation -550.1 ± 16.7 kJ·mol−1
Dipole Moment 5.20 ± 1.08 D
Volume 274.03 Å 3
Surface Area 250.68 Å 2
HOMO Energy -8.55 ± 0.55 eV
LUMO Energy 2.20 ± eV
Point Group Symmetry C1
Synonyms
  • (5r,6s)-6-(1-hydroxyethyl)-3-(methylthio)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
  • (5r,6s)-6-(1-hydroxyethyl)-3-methylsulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
  • (5r,6s)-6-(1-hydroxyethyl)-7-keto-3-(methylthio)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
  • 1-azabicyclo(3.2.0)hept-2-ene-2-carboxylic acid, 6-(1-hydroxyethyl)-3-(methylthio)-7-oxo-, (5r-(5alpha,6alpha(r*)))-
  • 2-methylthiocarbapenem
CAS Number(s)
  • 118243-53-1
InChIKey SEQDLXJZYMZXPM-WYDQCIBASA-N
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