(5R,6S)-3-(Aminomethyl)-6-(1-Hydroxyethyl)-7-Oxo-4-Thia-1-Azabicyclo[3.2.0]Hept-2-Ene-2-Carboxylic Acid

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Properties Simple | Detailed

Formula C9H12N2O4S
IUPAC Name (5r,6s)-3-(aminomethyl)-6-[(1r)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
Molecular Mass 244.268 g·mol−1
Heat of Formation -531.4 ± 16.7 kJ·mol−1
Dipole Moment 2.91 ± 1.08 D
Volume 268.08 Å 3
Surface Area 244.24 Å 2
HOMO Energy -9.14 ± 0.55 eV
LUMO Energy -1.25 ± eV
Point Group Symmetry C1
Synonyms
  • (5r,6s)-3-(aminomethyl)-6-(1-hydroxyethyl)-7-keto-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
  • 4-thia-1-azabicyclo(3.2.0)hept-2-ene-2-carboxylic acid, 3-(aminomethyl)-6-(1-hydroxyethyl)-7-oxo-, (5r-(5-alpha,6-alpha(r*)))-
  • antibiotic cgp 31608
  • cgp 31608
  • cgp-31608
CAS Number(s)
  • 107740-67-0
InChIKey RXCNILVLOHRALM-UWBRJAPDSA-N
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