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Search term: Anakinra (Found by synonym)

ChemSpider 2D Image | (7R)-7-{[(2Z)-2-(2-Amino-1,3-thiazol-4-yl)-2-({[(2,2-dimethylpropanoyl)oxy]methoxy}imino)acetyl]amino}-8-oxo-3-vinyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid | C20H23N5O7S2

(7R)-7-{[(2Z)-2-(2-Amino-1,3-thiazol-4-yl)-2-({[(2,2-dimethylpropanoyl)oxy]methoxy}imino)acetyl]amino}-8-oxo-3-vinyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

  • Molecular FormulaC20H23N5O7S2
  • Average mass509.556 Da
  • Monoisotopic mass509.103882 Da
  • ChemSpider ID52563851
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 2 defined stereocentres


More details:






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

(7R)-7-{[(2Z)-2-(2-Amino-1,3-thiazol-4-yl)-2-({[(2,2-dimethylpropanoyl)oxy]methoxy}imino)acetyl]amino}-8-oxo-3-vinyl-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-carbonsäure [German] [ACD/IUPAC Name]
(7R)-7-{[(2Z)-2-(2-Amino-1,3-thiazol-4-yl)-2-({[(2,2-dimethylpropanoyl)oxy]methoxy}imino)acetyl]amino}-8-oxo-3-vinyl-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-[[(2Z)-2-(2-amino-4-thiazolyl)-2-[[(2,2-dimethyl-1-oxopropoxy)methoxy]imino]-1-oxoethyl]amino]-3-ethenyl-8-oxo-, (7R)- [ACD/Index Name]
Acide (7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-({[(2,2-diméthylpropanoyl)oxy]méthoxy}imino)acétyl]amino}-8-oxo-3-vinyl-5-thia-1-azabicyclo[4.2.0]oct-2-ène-2-carboxylique [French] [ACD/IUPAC Name]
143090-92-0 [RN]
ANAKINRA
Interleukin1 receptor antagonist (human isoform x reduced),N2-L-methionyl- (9CI)

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.705
Molar Refractivity: 124.6±0.5 cm3
#H bond acceptors: 12
#H bond donors: 4
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 2.69
ACD/LogD (pH 5.5): -0.81
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.93
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 227 Å2
Polarizability: 49.4±0.5 10-24cm3
Surface Tension: 65.8±7.0 dyne/cm
Molar Volume: 320.6±7.0 cm3

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