ChemSpider 2D Image | 8-(5-{[4-(2-Hydroxyethyl)-1-piperazinyl]sulfonyl}-2-propoxyphenyl)-3-isobutyl-1-methyl-3,7-dihydro-1H-purine-2,6-dione | C25H36N6O6S

8-(5-{[4-(2-Hydroxyethyl)-1-piperazinyl]sulfonyl}-2-propoxyphenyl)-3-isobutyl-1-methyl-3,7-dihydro-1H-purine-2,6-dione

  • Molecular FormulaC25H36N6O6S
  • Average mass548.655 Da
  • Monoisotopic mass548.241699 Da
  • ChemSpider ID23176261

More details:

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

1H-Purine-2,6-dione, 3,9-dihydro-8-[5-[[4-(2-hydroxyethyl)-1-piperazinyl]sulfonyl]-2-propoxyphenyl]-1-methyl-3-(2-methylpropyl)- [ACD/Index Name]
8-(5-{[4-(2-Hydroxyethyl)-1-piperazinyl]sulfonyl}-2-propoxyphenyl)-3-isobutyl-1-methyl-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
8-(5-{[4-(2-Hydroxyethyl)-1-piperazinyl]sulfonyl}-2-propoxyphenyl)-3-isobutyl-1-methyl-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
8-(5-{[4-(2-Hydroxyéthyl)-1-pipérazinyl]sulfonyl}-2-propoxyphényl)-3-isobutyl-1-méthyl-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
8-(5-{[4-(2-hydroxyethyl)piperazin-1-yl]sulfonyl}-2-propoxyphenyl)-1-methyl-3-(2-methylpropyl)-3,9-dihydro-1H-purine-2,6-dione
8-{5-[4-(2-Hydroxy-ethyl)-piperazine-1-sulfonyl]-2-propoxy-phenyl}-3-isobutyl-1-methyl-3,7-dihydro-purine-2,6-dione
CHEMBL314849
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL314849/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 786.3±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 120.0±3.0 kJ/mol
Flash Point: 429.4±35.7 °C
Index of Refraction: 1.590
Molar Refractivity: 141.0±0.4 cm3
#H bond acceptors: 12
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 4.09
ACD/LogD (pH 5.5): 1.73
ACD/BCF (pH 5.5): 6.01
ACD/KOC (pH 5.5): 54.62
ACD/LogD (pH 7.4): 2.72
ACD/BCF (pH 7.4): 58.74
ACD/KOC (pH 7.4): 534.25
Polar Surface Area: 148 Å2
Polarizability: 55.9±0.5 10-24cm3
Surface Tension: 55.5±3.0 dyne/cm
Molar Volume: 417.7±3.0 cm3

Click to predict properties on the Chemicalize site


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