(6R,7R)-7-[(1-Benzyl-4-Pyridiniumyl)Amino]-3-{[(1-Methyl-1H-Tetrazol-5-Yl)Sulfanyl]Methyl}-8-Oxo-5-Thia-1-Azabicyclo[4.2.0]Oct-2-Ene-2-Carboxylate

Molecule SVG Image

Properties Simple | Detailed

Formula C21H27N7O3S2
IUPAC Name (6r,7r)-7-[[1-[(e)-2-ethylbut-2-enyl]-2h-pyridin-4-yl]amino]-3-[(1-methyl-2h-tetrazol-1-ium-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
Molecular Mass 489.614 g·mol−1
Heat of Formation 284.8 ± 16.7 kJ·mol−1
Dipole Moment 8.74 ± 1.08 D
Volume 544.77 Å 3
Surface Area 462.51 Å 2
HOMO Energy -8.43 ± 0.55 eV
LUMO Energy -0.71 ± eV
Point Group Symmetry C1
Synonyms
  • (6r,7r)-3-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[[1-(phenylmethyl)pyridin-1-ium-4-yl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
  • (6r,7r)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[[1-(phenylmethyl)pyridin-1-ium-4-yl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
  • (6r,7r)-3-[[(1-methyl-5-tetrazolyl)thio]methyl]-8-oxo-7-[[1-(phenylmethyl)-4-pyridin-1-iumyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
  • (6r,7r)-7-[[1-(benzyl)pyridin-1-ium-4-yl]amino]-8-keto-3-[[(1-methyltetrazol-5-yl)thio]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
  • 7-(1-benzylpyridinium-4-yl)amino-3-(((1-methyl-1h-tetrazol-5-yl)thio)methyl)ceph-3-em-4-carboxylate
  • l 640876
  • l-640,876
  • l-640876
  • pyridinium, 4-((2-carboxy-3-(((1-methyl-tetrazol-5-yl)thio)methyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-en-7-yl)amino)-1-(phenylmethyl)-, inner salt, (6r-trans)-
CAS Number(s)
  • 77527-71-0
InChIKey MZRVUZHPHNYXTK-YLJYHZDGSA-N
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