(6R,7R)-7-{[(2E)-2-(2-Amino-1,3-Thiazol-4-Yl)-2-(Hydroxyimino)Acetyl]Amino}-3-{[(2-Methyl-5,6-Dioxo-1,2,5,6-Tetrahydro-1,2,4-Triazin-3-Yl)Sulfanyl]Methyl}-8-Oxo-5-Thia-1-Azabicyclo[4.2.0]Oct-2-Ene-2-Carboxylic Acid

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Properties Simple | Detailed

Formula C17H16N8O7S3
IUPAC Name (6r,7r)-7-[[(2e)-2-(2-aminothiazol-4-yl)-2-hydroxyimino-acetyl]amino]-3-[(2-methyl-5,6-dioxo-1h-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Molecular Mass 540.553 g·mol−1
Heat of Formation -384.6 ± 16.7 kJ·mol−1
Dipole Moment 3.90 ± 1.08 D
Volume 550.77 Å 3
Surface Area 467.96 Å 2
HOMO Energy -9.12 ± 0.55 eV
LUMO Energy -1.27 ± eV
Point Group Symmetry C1
Synonyms
  • (6r,7r)-7-[[(2e)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyimino-ethanoyl]amino]-3-[(2-methyl-5,6-dioxo-1h-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • (6r,7r)-7-[[(2e)-2-(2-amino-4-thiazolyl)-2-hydroxyimino-1-oxoethyl]amino]-3-[[(2-methyl-5,6-dioxo-1h-1,2,4-triazin-3-yl)thio]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • (6r,7r)-7-[[(2e)-2-(2-aminothiazol-4-yl)-2-hydroximino-acetyl]amino]-3-[[(5,6-diketo-2-methyl-1h-1,2,4-triazin-3-yl)thio]methyl]-8-keto-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • (6r,7r)-7-[[(2e)-2-(2-aminothiazol-4-yl)-2-hydroxyimino-acetyl]amino]-3-[(2-methyl-5,6-dioxo-1h-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-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-amino-4-thiazolyl)(hydroxyimino)acetyl)amino)-8-oxo-3-(((1,2,5,6-tetrahydro-2-methyl-5,6-dioxo-1,2,4-triazin-3-yl)thio)methyl)-, (6r-(6alpha,7beta(z)))-
  • 7-(2-(2-amino-4-thiazolyl)acetamido)-3-(((2,5-dihydro-6-hydroxy-2-methyl-5-oxo-as-triazin-3-yl)thio)methyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid
  • ro 14-1761
  • ro-14-1761
CAS Number(s)
  • 82502-19-0
InChIKey CQASEDVHBMUKRS-KNOIRBCASA-N
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