ChemSpider 2D Image | 3-Benzyl-7-butyl-8-{[(5-oxo-4-propyl-4,5-dihydro-1H-1,2,4-triazol-3-yl)sulfanyl]methyl}-3,7-dihydro-1H-purine-2,6-dione | C22H27N7O3S

3-Benzyl-7-butyl-8-{[(5-oxo-4-propyl-4,5-dihydro-1H-1,2,4-triazol-3-yl)sulfanyl]methyl}-3,7-dihydro-1H-purine-2,6-dione

  • Molecular FormulaC22H27N7O3S
  • Average mass469.560 Da
  • Monoisotopic mass469.189606 Da
  • ChemSpider ID22081259

More details:

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

1H-Purine-2,6-dione, 7-butyl-8-[[(4,5-dihydro-5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)thio]methyl]-3,7-dihydro-3-(phenylmethyl)- [ACD/Index Name]
3-Benzyl-7-butyl-8-{[(5-oxo-4-propyl-4,5-dihydro-1H-1,2,4-triazol-3-yl)sulfanyl]methyl}-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
3-Benzyl-7-butyl-8-{[(5-oxo-4-propyl-4,5-dihydro-1H-1,2,4-triazol-3-yl)sulfanyl]methyl}-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
3-Benzyl-7-butyl-8-{[(5-oxo-4-propyl-4,5-dihydro-1H-1,2,4-triazol-3-yl)sulfanyl]méthyl}-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.707
Molar Refractivity: 127.8±0.5 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 3.25
ACD/LogD (pH 5.5): 3.08
ACD/BCF (pH 5.5): 127.61
ACD/KOC (pH 5.5): 1107.16
ACD/LogD (pH 7.4): 2.69
ACD/BCF (pH 7.4): 51.79
ACD/KOC (pH 7.4): 449.36
Polar Surface Area: 143 Å2
Polarizability: 50.7±0.5 10-24cm3
Surface Tension: 61.1±7.0 dyne/cm
Molar Volume: 328.2±7.0 cm3

Click to predict properties on the Chemicalize site


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