S 640P

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Properties Simple | Detailed

Formula C18H18N6O5S2
IUPAC Name (6r,7r)-7-[[(2r)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-(2h-triazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Molecular Mass 462.503 g·mol−1
Heat of Formation -332.5 ± 16.7 kJ·mol−1
Dipole Moment 4.88 ± 1.08 D
Volume 499.29 Å 3
Surface Area 369.35 Å 2
HOMO Energy -8.97 ± 0.55 eV
LUMO Energy -0.83 ± eV
Point Group Symmetry C1
Synonyms
  • (6r,7r)-7-[[(2r)-2-amino-2-(4-hydroxyphenyl)-1-oxoethyl]amino]-8-oxo-3-[(2h-triazol-4-ylthio)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • (6r,7r)-7-[[(2r)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-8-keto-3-[(2h-triazol-4-ylthio)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • (6r,7r)-7-[[(2r)-2-amino-2-(4-hydroxyphenyl)ethanoyl]amino]-8-oxo-3-(2h-1,2,3-triazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • (6r,7r)-7-{[(2r)-2-amino-2-(4-hydroxyphenyl)acetyl]amino}-8-oxo-3-[(1h-1,2,3-triazol-4-ylthio)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • cefatrizine (usan)
  • d02406
InChIKey UOCJDOLVGGIYIQ-PBFPGSCMSA-N
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