ChemSpider 2D Image | 1,3-Dipropyl-8-[(1R,3s,5S,7s)-tricyclo[3.3.1.0~3,7~]non-3-yl]-3,9-dihydro-1H-purine-2,6-dione | C20H28N4O2

1,3-Dipropyl-8-[(1R,3s,5S,7s)-tricyclo[3.3.1.03,7]non-3-yl]-3,9-dihydro-1H-purine-2,6-dione

  • Molecular FormulaC20H28N4O2
  • Average mass356.462 Da
  • Monoisotopic mass356.221222 Da
  • ChemSpider ID88298423

  • defined stereocentres - 3 of 4 defined stereocentres

More details:

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

1,3-Dipropyl-8-[(1R,3s,5S,7s)-tricyclo[3.3.1.03,7]non-3-yl]-3,9-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
1,3-Dipropyl-8-[(1R,3s,5S,7s)-tricyclo[3.3.1.03,7]non-3-yl]-3,9-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
1,3-Dipropyl-8-[(1R,3s,5S,7s)-tricyclo[3.3.1.03,7]non-3-yl]-3,9-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
1H-Purine-2,6-dione, 8-[(2R,5S)-hexahydro-2,5-methanopentalen-3a(1H)-yl]-3,9-dihydro-1,3-dipropyl- [ACD/Index Name]
136199-02-5 [RN]
Rolofylline [INN]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 578.0±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.5±3.0 kJ/mol
Flash Point: 303.4±27.9 °C
Index of Refraction: 1.606
Molar Refractivity: 97.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.26
ACD/LogD (pH 5.5): 3.24
ACD/BCF (pH 5.5): 169.79
ACD/KOC (pH 5.5): 1372.97
ACD/LogD (pH 7.4): 3.23
ACD/BCF (pH 7.4): 167.49
ACD/KOC (pH 7.4): 1354.38
Polar Surface Area: 69 Å2
Polarizability: 38.6±0.5 10-24cm3
Surface Tension: 56.3±3.0 dyne/cm
Molar Volume: 282.3±3.0 cm3

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