(6R,7R)-7-{[(2E)-2-(2-Amino-1,3-Thiazol-4-Yl)-2-{[(2-Carboxy-2-Propanyl)Oxy]Imino}Acetyl]Amino}-3-{[Ethyl(1-Methylthieno[2,3-D]Pyrimidin-1-Ium-4-Yl)Amino]Methyl}-8-Oxo-5-Thia-1-Azabicyclo[4.2.0]Oct-2-Ene-2-Carboxylate

Molecule SVG Image

Properties Simple | Detailed

Formula C26H28N8O7S3
IUPAC Name (6r,7r)-7-[[(2e)-2-(1-carboxylato-1-methyl-ethoxy)imino-2-(2-λ1-azanylthiazol-3-ium-4-yl)acetyl]amino]-3-[[ethyl-(1-methyl-5h-thieno[2,3-d]pyrimidin-7-ium-5-id-4-yl)amino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
Molecular Mass 660.745 g·mol−1
Heat of Formation -419.4 ± 16.7 kJ·mol−1
Dipole Moment 10.35 ± 1.08 D
Volume 715.38 Å 3
Surface Area 535.57 Å 2
HOMO Energy -8.38 ± 0.55 eV
LUMO Energy -1.15 ± eV
Point Group Symmetry C1
Synonyms
  • (6r,7r)-7-[[(2e)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-hydroxy-2-methyl-1-oxo-propan-2-yl)oxyimino-ethanoyl]amino]-3-[[ethyl-(1-methylthieno[3,2-e]pyrimidin-1-ium-4-yl)amino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
  • (6r,7r)-7-[[(2e)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-hydroxy-2-methyl-1-oxopropan-2-yl)oxyiminoacetyl]amino]-3-[[ethyl-(1-methylthieno[3,2-e]pyrimidin-1-ium-4-yl)amino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
  • (6r,7r)-7-[[(2e)-2-(2-amino-4-thiazolyl)-2-(2-hydroxy-1,1-dimethyl-2-oxoethoxy)imino-1-oxoethyl]amino]-3-[[ethyl-(1-methyl-4-thieno[3,2-e]pyrimidin-1-iumyl)amino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
  • (6r,7r)-7-[[(2e)-2-(2-aminothiazol-4-yl)-2-(2-hydroxy-1,1-dimethyl-2-oxo-ethoxy)imino-acetyl]amino]-3-[[ethyl-(1-methylthieno[3,2-e]pyrimidin-1-ium-4-yl)amino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
  • (6r,7r)-7-[[(2e)-2-(2-aminothiazol-4-yl)-2-(2-hydroxy-2-keto-1,1-dimethyl-ethoxy)imino-acetyl]amino]-3-[[ethyl-(1-methylthieno[3,2-e]pyrimidin-1-ium-4-yl)amino]methyl]-8-keto-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
  • ici 194008
  • ici-194008
  • thieno(2,3-d)pyrimidinium, 4-(((7-(((2-amino-4-thiazolyl)((1-carboxy-1-methylethoxy)imino)acetyl)amino)-2-carboxy-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-en-3-yl)methyl)ethylamino)-1-methyl-, hydroxide, inner salt, (6r-(6alpha,7beta(z)))-
CAS Number(s)
  • 112606-65-2
InChIKey UTIIUUIQHFQQRL-SEVZJSAHSA-N
QR Code Generate QR Code
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements H S C O N