ChemSpider 2D Image | 1-Butyl-3-(3-hydroxypropyl)-8-[(1R,3r,5S,7r)-tricyclo[3.3.1.0~3,7~]non-3-yl]-3,7-dihydro-1H-purine-2,6-dione | C21H30N4O3

1-Butyl-3-(3-hydroxypropyl)-8-[(1R,3r,5S,7r)-tricyclo[3.3.1.03,7]non-3-yl]-3,7-dihydro-1H-purine-2,6-dione

  • Molecular FormulaC21H30N4O3
  • Average mass386.488 Da
  • Monoisotopic mass386.231781 Da
  • ChemSpider ID32821946
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

1-Butyl-3-(3-hydroxypropyl)-8-[(1R,3r,5S,7r)-tricyclo[3.3.1.03,7]non-3-yl]-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
1-Butyl-3-(3-hydroxypropyl)-8-[(1R,3r,5S,7r)-tricyclo[3.3.1.03,7]non-3-yl]-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
1-Butyl-3-(3-hydroxypropyl)-8-[(1R,3r,5S,7r)-tricyclo[3.3.1.03,7]non-3-yl]-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
1H-Purine-2,6-dione, 1-butyl-8-[(2R,5S)-hexahydro-2,5-methanopentalen-3a(1H)-yl]-3,7-dihydro-3-(3-hydroxypropyl)- [ACD/Index Name]
1-butyl-3-(3-hydroxypropyl)-8-((2R,3as,5S,6ar)-octahydro-2,5-methanopentalen-3a-yl)-1H-purine-2,6(3H,7H)-dione
524944-72-7 [RN]
PSB 36

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

Density: 1.3±0.1 g/cm3
Boiling Point: 646.0±61.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 100.1±3.0 kJ/mol
Flash Point: 344.5±33.2 °C
Index of Refraction: 1.616
Molar Refractivity: 103.5±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.32
ACD/LogD (pH 5.5): 2.50
ACD/BCF (pH 5.5): 46.63
ACD/KOC (pH 5.5): 544.35
ACD/LogD (pH 7.4): 2.49
ACD/BCF (pH 7.4): 45.98
ACD/KOC (pH 7.4): 536.78
Polar Surface Area: 90 Å2
Polarizability: 41.0±0.5 10-24cm3
Surface Tension: 61.7±3.0 dyne/cm
Molar Volume: 296.3±3.0 cm3

Click to predict properties on the Chemicalize site






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