1-Amino-2,5-Anhydro-3-S-{(4R,5S,6S)-2-Carboxy-6-[(1R)-1-Hydroxyethyl]-4-Methyl-7-Oxo-1-Azabicyclo[3.2.0]Hept-2-En-3-Yl}-1,4-Dideoxy-3-Thio-D-Threo-Pentitol

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Properties Simple | Detailed

Formula C15H22N2O5S
IUPAC Name (4r,5s,6s)-3-[(2r,3r)-2-(aminomethyl)tetrahydrofuran-3-yl]sulfanyl-6-[(1r)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
Molecular Mass 342.411 g·mol−1
Heat of Formation -723.0 ± 16.7 kJ·mol−1
Dipole Moment 5.61 ± 1.08 D
Volume 404.38 Å 3
Surface Area 332.85 Å 2
HOMO Energy -8.67 ± 0.55 eV
LUMO Energy -0.68 ± eV
Point Group Symmetry C1
Synonyms
  • (4r,5s,6s)-3-[(2r,3r)-2-(aminomethyl)oxolan-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
  • (4r,5s,6s)-3-[(2r,3r)-2-(aminomethyl)tetrahydrofuran-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
  • (4r,5s,6s)-3-[[(2r,3r)-2-(aminomethyl)-3-tetrahydrofuranyl]thio]-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
  • (4r,5s,6s)-3-[[(2r,3r)-2-(aminomethyl)tetrahydrofuran-3-yl]thio]-6-(1-hydroxyethyl)-7-keto-4-methyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
InChIKey HTXPDRHSGPNWKA-VRGHXPGPSA-N
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