(6R,7R)-7-({(2E)-2-(Ethoxyimino)-2-[5-(Phosphonoamino)-1,2,4-Thiadiazol-3-Yl]Acetyl}Amino)-3-{[4-(1-Methyl-4-Pyridiniumyl)-1,3-Thiazol-2-Yl]Sulfanyl}-8-Oxo-5-Thia-1-Azabicyclo[4.2.0]Oct-2-Ene-2-Carboxylate

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Properties Simple | Detailed

Formula C22H22N8O8PS4+
IUPAC Name (6r,7r)-7-[[(2e)-2-ethoxyimino-2-[5-(phosphonoamino)-1,2,4-thiadiazol-3-yl]acetyl]amino]-3-[4-(1-methylpyridin-1-ium-4-yl)thiazol-2-yl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
Molecular Mass 685.693 g·mol−1
Heat of Formation -644.7 ± 16.7 kJ·mol−1
Dipole Moment 28.71 ± 1.08 D
Volume 721.31 Å 3
Surface Area 532.24 Å 2
HOMO Energy -7.51 ± 0.55 eV
LUMO Energy -2.24 ± eV
Point Group Symmetry C1
InChIKey ZCCUWMICIWSJIX-XHNDKCDBSA-N
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