(6R,7R)-7-({[2-(Aminomethyl)Phenyl]Acetyl}Amino)-8-Oxo-3-{[(6-Oxo-1,6-Dihydro-3-Pyridazinyl)Sulfanyl]Methyl}-5-Thia-1-Azabicyclo[4.2.0]Oct-2-Ene-2-Carboxylic Acid

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Properties Simple | Detailed

Formula C21H21N5O5S2
IUPAC Name (6r,7r)-7-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-8-oxo-3-[(6-oxo-1h-pyridazin-3-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Molecular Mass 487.552 g·mol−1
Heat of Formation -392.7 ± 16.7 kJ·mol−1
Dipole Moment 2.49 ± 1.08 D
Volume 541.65 Å 3
Surface Area 454.33 Å 2
HOMO Energy -8.90 ± 0.55 eV
LUMO Energy -1.11 ± eV
Point Group Symmetry C1
Synonyms
  • (6r,7r)-7-[2-[2-(aminomethyl)phenyl]ethanoylamino]-8-oxo-3-[(6-oxo-1h-pyridazin-3-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • (6r,7r)-7-[[2-[2-(aminomethyl)phenyl]-1-oxoethyl]amino]-8-oxo-3-[[(6-oxo-1h-pyridazin-3-yl)thio]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • (6r,7r)-7-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-8-keto-3-[[(6-keto-1h-pyridazin-3-yl)thio]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • 5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-(((2-(aminomethyl)phenyl)acetyl)amino)-3-(((1,6-dihydro-6-oxo-3-pyridazinyl)thio)methyl)-8-oxo-, (6r-trans)-
  • 7-(o-aminomethylphenylacetamido)-3-(6-hydroxypyridazin-3-ylthiomethyl)-3-cephem-4-carboxylic acid
  • bb-s 150
  • bb-s-150
CAS Number(s)
  • 52786-87-5
InChIKey QZKZPFZWBZGQKC-YLJYHZDGSA-N
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