ChemSpider 2D Image | 3-Butyl-8-{4-[(4-methylphenyl)sulfanyl]-3-nitrophenyl}-7-pentyl-3,7-dihydro-1H-purine-2,6-dione | C27H31N5O4S

3-Butyl-8-{4-[(4-methylphenyl)sulfanyl]-3-nitrophenyl}-7-pentyl-3,7-dihydro-1H-purine-2,6-dione

  • Molecular FormulaC27H31N5O4S
  • Average mass521.631 Da
  • Monoisotopic mass521.209656 Da
  • ChemSpider ID4198871

More details:

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

1H-Purine-2,6-dione, 3-butyl-3,7-dihydro-8-[4-[(4-methylphenyl)thio]-3-nitrophenyl]-7-pentyl- [ACD/Index Name]
3-Butyl-8-{4-[(4-methylphenyl)sulfanyl]-3-nitrophenyl}-7-pentyl-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
3-Butyl-8-{4-[(4-methylphenyl)sulfanyl]-3-nitrophenyl}-7-pentyl-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
3-Butyl-8-{4-[(4-méthylphényl)sulfanyl]-3-nitrophényl}-7-pentyl-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: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.657
Molar Refractivity: 145.4±0.5 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 6.86
ACD/LogD (pH 5.5): 6.58
ACD/BCF (pH 5.5): 58634.17
ACD/KOC (pH 5.5): 90076.76
ACD/LogD (pH 7.4): 6.57
ACD/BCF (pH 7.4): 58233.77
ACD/KOC (pH 7.4): 89461.63
Polar Surface Area: 138 Å2
Polarizability: 57.7±0.5 10-24cm3
Surface Tension: 53.5±7.0 dyne/cm
Molar Volume: 395.4±7.0 cm3

Click to predict properties on the Chemicalize site


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