(6R,7R)-3-{[5-Amino-1-(2-Hydroxyethyl)-1H-Pyrazol-2-Ium-2-Yl]Methyl}-7-{[(2E)-2-(2-Amino-1,3-Thiazol-4-Yl)-2-(Methoxyimino)Acetyl]Amino}-8-Oxo-5-Thia-1-Azabicyclo[4.2.0]Oct-2-Ene-2-Carboxylate

Molecule SVG Image

Properties Simple | Detailed

Formula C19H22N8O6S2
IUPAC Name (6r,7r)-3-[[3-amino-2-(2-hydroxyethyl)pyrazol-1-ium-1-yl]methyl]-7-[[(2e)-2-(2-aminothiazol-4-yl)-2-methoxyimino-acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
Molecular Mass 522.558 g·mol−1
Heat of Formation -183.4 ± 16.7 kJ·mol−1
Dipole Moment 20.26 ± 1.08 D
Volume 566.97 Å 3
Surface Area 441.82 Å 2
HOMO Energy -8.51 ± 0.55 eV
LUMO Energy -1.54 ± eV
Point Group Symmetry C1
Synonyms
  • (-)-5-amino-2-(((6r,7r)-7-(2-(2-amino-4-thiazolyl)glyoxylamido)-2-carboxy-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-en-3-yl)methyl)-1-(2-hydroxyethyl)pyrazolium hydroxide, inner salt, 7,2-(z)-(o-methyloxime).
  • (6r,7r)-3-[[3-amino-2-(2-hydroxyethyl)-1-pyrazol-1-iumyl]methyl]-7-[[(2e)-2-(2-amino-4-thiazolyl)-2-methoxyimino-1-oxoethyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
  • (6r,7r)-3-[[3-amino-2-(2-hydroxyethyl)pyrazol-1-ium-1-yl]methyl]-7-[[(2e)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyimino-ethanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
  • (6r,7r)-3-[[3-amino-2-(2-hydroxyethyl)pyrazol-1-ium-1-yl]methyl]-7-[[(2e)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
  • (6r,7r)-3-[[3-amino-2-(2-hydroxyethyl)pyrazol-1-ium-1-yl]methyl]-7-[[(2e)-2-(2-aminothiazol-4-yl)-2-methoxyimino-acetyl]amino]-8-keto-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
  • (6r,7r)-3-[[3-amino-2-(2-hydroxyethyl)pyrazol-1-ium-1-yl]methyl]-7-[[(2e)-2-(2-aminothiazol-4-yl)-2-methoxyimino-acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CAS Number(s)
  • 122841-10-5
InChIKey BHXLLRXDAYEMPP-AKZFGVKSSA-N
QR Code Generate QR Code
Links PubChem ChemSpider
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements H S C O N