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ChemSpider 2D Image | (6R,7S)-7-({N-[(4-Ethyl-2,3-dioxo-1-piperazinyl)carbonyl]-D-threonyl}amino)-7-hydroxy-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid | C21H27N9O9S2

(6R,7S)-7-({N-[(4-Ethyl-2,3-dioxo-1-piperazinyl)carbonyl]-D-threonyl}amino)-7-hydroxy-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

  • Molecular FormulaC21H27N9O9S2
  • Average mass613.624 Da
  • Monoisotopic mass613.137329 Da
  • ChemSpider ID26355342
  • defined stereocentres - 4 of 4 defined stereocentres


More details:





Date of deprecation: 15:50, Aug 29, 2014
Reason for deprecation: Deprecate record: no longer any supporting datasources now the Wikipedia article supports a different structure

If you believe this record was deprecated in error, please use the Comment on this record button to contact the ChemSpider team.

Common reasons for deprecation are:
  • Chemically impossible structures (eg. incorrect valence atoms)
  • Lack of any linking data sources
  • Poor depiction of a structure that is already in ChemSpider

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(6R,7S)-7-({N-[(4-Ethyl-2,3-dioxo-1-piperazinyl)carbonyl]-D-threonyl}amino)-7-hydroxy-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-carbonsäure [German] [ACD/IUPAC Name]
(6R,7S)-7-({N-[(4-Ethyl-2,3-dioxo-1-piperazinyl)carbonyl]-D-threonyl}amino)-7-hydroxy-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid [ACD/IUPAC Name]
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2R,3S)-2-[[(4-ethyl-2,3-dioxo-1-piperazinyl)carbonyl]amino]-3-hydroxy-1-oxobutyl]amino]-7-hydroxy-3-[[(1-methyl-1H-tetrazol-5-yl)thio]methyl ]-8-oxo-, (6R,7S)- [ACD/Index Name]
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2R,3S)-2-[[(4-ethyl-2,3-dioxo-1-piperazinyl)carbonyl]amino]-3-hydroxy-1-oxobutyl]amino]-7-hydroxy-3-[[(1-methyl-1H-tetrazol-5-yl)thio]methyl ]-8-oxo-, (6R,7S)- [ACD/Index Name]
Acide (6R,7S)-7-({N-[(4-éthyl-2,3-dioxo-1-pipérazinyl)carbonyl]-D-thréonyl}amino)-7-hydroxy-3-{[(1-méthyl-1H-tétrazol-5-yl)sulfanyl]méthyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ène-2-carboxylique [French] [ACD/IUPAC Name]
Tomiporan

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.9±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.819
Molar Refractivity: 143.5±0.5 cm3
#H bond acceptors: 18
#H bond donors: 5
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: -0.32
ACD/LogD (pH 5.5): -3.11
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.03
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 291 Å2
Polarizability: 56.9±0.5 10-24cm3
Surface Tension: 92.8±7.0 dyne/cm
Molar Volume: 329.8±7.0 cm3

Click to predict properties on the Chemicalize site






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