ChemSpider 2D Image | MRS5151 | C26H27ClN6O5

MRS5151

  • Molecular FormulaC26H27ClN6O5
  • Average mass538.983 Da
  • Monoisotopic mass538.173157 Da
  • ChemSpider ID35033276

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

5-Hexynoic acid, 6-[2-chloro-6-[[[9-[(1S,2R,3S,4R,5S)-3,4-dihydroxy-5-[(Z)-hydroxy(methylimino)methyl]bicyclo[3.1.0]hex-2-yl]-9H-purin-6-yl]amino]methyl]phenyl]- [ACD/Index Name]
6-(2-Chlor-6-{[(9-{(1S,2R,3S,4R,5S)-3,4-dihydroxy-5-[(Z)-hydroxy(methylimino)methyl]bicyclo[3.1.0]hex-2-yl}-9H-purin-6-yl)amino]methyl}phenyl)-5-hexinsäure [German] [ACD/IUPAC Name]
6-(2-Chloro-6-{[(9-{(1S,2R,3S,4R,5S)-3,4-dihydroxy-5-[(Z)-hydroxy(methylimino)methyl]bicyclo[3.1.0]hex-2-yl}-9H-purin-6-yl)amino]methyl}phenyl)-5-hexynoic acid [ACD/IUPAC Name]
Acide 6-(2-chloro-6-{[(9-{(1S,2R,3S,4R,5S)-3,4-dihydroxy-5-[(Z)-hydroxy(méthylimino)méthyl]bicyclo[3.1.0]hex-2-yl}-9H-purin-6-yl)amino]méthyl}phényl)-5-hexynoïque [French] [ACD/IUPAC Name]
MRS5151

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

Density: 1.6±0.1 g/cm3
Boiling Point: 856.0±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 130.3±3.0 kJ/mol
Flash Point: 471.5±37.1 °C
Index of Refraction: 1.740
Molar Refractivity: 138.1±0.5 cm3
#H bond acceptors: 11
#H bond donors: 5
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: 2.31
ACD/LogD (pH 5.5): 1.08
ACD/BCF (pH 5.5): 1.94
ACD/KOC (pH 5.5): 24.67
ACD/LogD (pH 7.4): -0.65
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 166 Å2
Polarizability: 54.7±0.5 10-24cm3
Surface Tension: 67.5±7.0 dyne/cm
Molar Volume: 342.5±7.0 cm3

Click to predict properties on the Chemicalize site


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