(4R,5S,6S)-3-[(1,3-~2~H_2_)-6,7-Dihydro-5H-Pyrazolo[1,2-A][1,2,4]Triazol-4-Ium-6-Ylsulfanyl]-6-[(1R)-1-Hydroxyethyl]-4-Methyl-7-Oxo-1-Azabicyclo[3.2.0]Hept-2-Ene-2-Carboxylate

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Properties Simple | Detailed

Formula C15H16D2N4O4S
IUPAC Name (4r,5s,6s)-3-[[(6r)-1,3-dideuterio-6,7-dihydro-5h-pyrazolo[1,2-a][1,2,4]triazol-4-ium-6-yl]sulfanyl]-6-[(1r)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
Molecular Mass 352.405 g·mol−1
Heat of Formation -185.1 ± 16.7 kJ·mol−1
Dipole Moment 7.03 ± 1.08 D
Volume 392.21 Å 3
Surface Area 309.08 Å 2
HOMO Energy -7.86 ± 0.55 eV
LUMO Energy 2.07 ± eV
Point Group Symmetry C1
Synonyms
  • (4r,5s,6s)-3-[(1,3-dideuterio-6,7-dihydro-5h-pyrazolo[1,2-a][1,2,4]triazol-8-ium-6-yl)thio]-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
  • (4r,5s,6s)-3-[(1,3-dideuterio-6,7-dihydro-5h-pyrazolo[1,2-a][1,2,4]triazol-8-ium-6-yl)thio]-6-(1-hydroxyethyl)-7-keto-4-methyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
InChIKey MRMBZHPJVKCOMA-TYUMKMKVSA-N
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