ChemSpider 2D Image | 1,3,9-Trimethyl-8-{[3-oxo-3-(1-piperidinyl)propyl]sulfonyl}-3,9-dihydro-1H-purine-2,6-dione | C16H23N5O5S

1,3,9-Trimethyl-8-{[3-oxo-3-(1-piperidinyl)propyl]sulfonyl}-3,9-dihydro-1H-purine-2,6-dione

  • Molecular FormulaC16H23N5O5S
  • Average mass397.449 Da
  • Monoisotopic mass397.141998 Da
  • ChemSpider ID24596656

More details:






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

1,3,9-Trimethyl-8-{[3-oxo-3-(1-piperidinyl)propyl]sulfonyl}-3,9-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
1,3,9-Trimethyl-8-{[3-oxo-3-(1-piperidinyl)propyl]sulfonyl}-3,9-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
1,3,9-Triméthyl-8-{[3-oxo-3-(1-pipéridinyl)propyl]sulfonyl}-3,9-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
1H-Purine-2,6-dione, 3,9-dihydro-1,3,9-trimethyl-8-[[3-oxo-3-(1-piperidinyl)propyl]sulfonyl]- [ACD/Index Name]
1,3,9-Trimethyl-8-(3-oxo-3-piperidin-1-yl-propane-1-sulfonyl)-3,9-dihydro-purine-2,6-dione
1,3,9-trimethyl-8-(3-oxo-3-piperidin-1-ylpropyl)sulfonylpurine-2,6-dione
1,3,9-trimethyl-8-{[3-oxo-3-(piperidin-1-yl)propyl]sulfonyl}-3,9-dihydro-1H-purine-2,6-dione
1112001-95-2 [RN]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 663.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.5±3.0 kJ/mol
Flash Point: 354.9±34.3 °C
Index of Refraction: 1.682
Molar Refractivity: 99.3±0.5 cm3
#H bond acceptors: 10
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 0.52
ACD/LogD (pH 5.5): 0.83
ACD/BCF (pH 5.5): 2.53
ACD/KOC (pH 5.5): 67.71
ACD/LogD (pH 7.4): 0.83
ACD/BCF (pH 7.4): 2.53
ACD/KOC (pH 7.4): 67.71
Polar Surface Area: 121 Å2
Polarizability: 39.4±0.5 10-24cm3
Surface Tension: 63.5±7.0 dyne/cm
Molar Volume: 262.0±7.0 cm3

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