3-[({(Z)-[1-(2-Amino-1,3-Thiazol-4-Yl)-2-{[(2S,3R)-2-Methyl-4-Oxo-1-Sulfo-3-Azetidinyl]Amino}-2-Oxoethylidene]Amino}Oxy)Methyl]-6,7-Dioxo-1,4,6,7-Tetrahydro-2-Quinoxalinecarboxylic Acid

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Properties Simple | Detailed

Formula C19H17N7O10S2++
IUPAC Name 3-[[(z)-[(2z)-2-cyanoimino-1-[[(2s,3r)-2-methyl-4-oxo-1-sulfo-azetidin-3-yl]carbamoyl]-3-sulfoniumylidyne-propylidene]amino]oxymethyl]-5,6-bis(2-oxidoethynyl)pyrazine-1,4-diium-2-carboxylate
Molecular Mass 567.509 g·mol−1
Heat of Formation -998.6 ± 16.7 kJ·mol−1
Dipole Moment 13.32 ± 1.08 D
Volume 577.78 Å 3
Surface Area 495.31 Å 2
HOMO Energy -8.67 ± 0.55 eV
LUMO Energy -1.49 ± eV
Point Group Symmetry C1
Synonyms
  • 2-quinoxalinecarboxylic acid, 3-((((1-(2-amino-4-thiazolyl)-2-((2-methyl-4-oxo-1-sulfo-3-azetidinyl)amino)-2-oxoethylidene)amino)oxy)methyl)-6,7-dihydroxy-, (2r-(2alpha,3alpha(z)))-
  • 3-((((1-(2-amino-4-thiazolyl)-2-((2-methyl-4-oxo-1-sulfo-3-azetidinyl)amino)-2-oxoethylidene)amino)oxy)methyl)-6,7-dihydroxy-2-quinoxalinecarboxylic acid (2r-(2alpha,3alpha(z)))-
  • 3-[[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2s,3r)-2-methyl-4-oxo-1-sulfo-azetidin-3-yl]amino]-2-oxo-ethylidene]amino]oxymethyl]-6,7-dioxo-1,4-dihydroquinoxaline-2-carboxylic acid
  • 3-[[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2s,3r)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxymethyl]-6,7-dioxo-1,4-dihydroquinoxaline-2-carboxylic acid
  • 3-[[[1-(2-amino-4-thiazolyl)-2-[[(2s,3r)-2-methyl-4-oxo-1-sulfo-3-azetidinyl]amino]-2-oxoethylidene]amino]oxymethyl]-6,7-dioxo-1,4-dihydroquinoxaline-2-carboxylic acid
  • 3-[[[1-(2-aminothiazol-4-yl)-2-[[(2s,3r)-2-methyl-4-oxo-1-sulfo-azetidin-3-yl]amino]-2-oxo-ethylidene]amino]oxymethyl]-6,7-dioxo-1,4-dihydroquinoxaline-2-carboxylic acid
  • 3-[[[1-(2-aminothiazol-4-yl)-2-keto-2-[[(3r,4s)-2-keto-4-methyl-1-sulfo-azetidin-3-yl]amino]ethylidene]amino]oxymethyl]-6,7-diketo-1,4-dihydroquinoxaline-2-carboxylic acid
  • bms 180680
  • bms-180680
  • sq 84,100
CAS Number(s)
  • 142654-34-0
InChIKey CWIWZLXUSBTJMF-ZOUYLLLXSA-N
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