(6R,7R)-3-{[({4-[Bis(2-Chloroethyl)Amino]Phenyl}Carbamoyl)Oxy]Methyl}-8-Oxo-7-[(Phenylacetyl)Amino]-5-Thia-1-Azabicyclo[4.2.0]Oct-2-Ene-2-Carboxylic Acid

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Properties Simple | Detailed

Formula C27H28Cl2N4O6S
IUPAC Name (6r,7r)-3-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoyloxymethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Molecular Mass 607.505 g·mol−1
Heat of Formation -759.4 ± 16.7 kJ·mol−1
Dipole Moment 3.48 ± 1.08 D
Volume 673.83 Å 3
Surface Area 568.29 Å 2
HOMO Energy -8.03 ± 0.55 eV
LUMO Energy -0.80 ± eV
Point Group Symmetry C1
Synonyms
  • (6r,7r)-3-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoyloxymethyl]-8-keto-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • (6r,7r)-3-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoyloxymethyl]-8-oxo-7-(2-phenylethanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • (6r,7r)-3-[[[[4-[bis(2-chloroethyl)amino]phenyl]amino]-oxomethoxy]methyl]-8-oxo-7-[(1-oxo-2-phenylethyl)amino]-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, 3-(((((4-(bis(2-chloroethyl)amino)phenyl)amino)carbonyl)oxy)methyl)-8-oxo-7-((phenylacetyl)amino)-, (6r-trans)-
  • 7-(phenylacetamido)cephalosporin mustard
  • cephalosporin mustard
CAS Number(s)
  • 139914-00-4
InChIKey YPVMPWUFEGUJOE-RCZVLFRGSA-N
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