ChemSpider 2D Image | 1-{5-[(1,3-Dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)sulfanyl]pentyl}-1-hexyl-3-isopropylurea | C22H38N6O3S

1-{5-[(1,3-Dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)sulfanyl]pentyl}-1-hexyl-3-isopropylurea

  • Molecular FormulaC22H38N6O3S
  • Average mass466.641 Da
  • Monoisotopic mass466.272614 Da
  • ChemSpider ID23142894

More details:

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

1-{5-[(1,3-Dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)sulfanyl]pentyl}-1-hexyl-3-isopropylharnstoff [German] [ACD/IUPAC Name]
1-{5-[(1,3-Dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)sulfanyl]pentyl}-1-hexyl-3-isopropylurea [ACD/IUPAC Name]
1-{5-[(1,3-Diméthyl-2,6-dioxo-2,3,6,7-tétrahydro-1H-purin-8-yl)sulfanyl]pentyl}-1-hexyl-3-isopropylurée [French] [ACD/IUPAC Name]
Urea, N-hexyl-N'-(1-methylethyl)-N-[5-[(2,3,6,9-tetrahydro-1,3-dimethyl-2,6-dioxo-1H-purin-8-yl)thio]pentyl]- [ACD/Index Name]
1-[5-(1,3-Dimethyl-2,6-dioxo-2,3,6,9-tetrahydro-1H-purin-8-ylsulfanyl)-pentyl]-1-hexyl-3-isopropyl-urea

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.580
Molar Refractivity: 128.0±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 5.39
ACD/LogD (pH 5.5): 4.50
ACD/BCF (pH 5.5): 1541.63
ACD/KOC (pH 5.5): 6638.05
ACD/LogD (pH 7.4): 4.21
ACD/BCF (pH 7.4): 792.45
ACD/KOC (pH 7.4): 3412.17
Polar Surface Area: 127 Å2
Polarizability: 50.8±0.5 10-24cm3
Surface Tension: 57.9±5.0 dyne/cm
Molar Volume: 384.9±5.0 cm3

Click to predict properties on the Chemicalize site


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