ChemSpider 2D Image | 1-[(5S)-5-Hydroxy(4,4,6,6,6-~2~H_5_)hexyl]-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione | C13H15D5N4O3

1-[(5S)-5-Hydroxy(4,4,6,6,6-2H5)hexyl]-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione

  • Molecular FormulaC13H15D5N4O3
  • Average mass285.354 Da
  • Monoisotopic mass285.184937 Da
  • ChemSpider ID64854385

  • defined stereocentres - 1 of 1 defined stereocentres

    Non-standard isotope - Non-standard isotope

More details:

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

1-[(5S)-5-Hydroxy(4,4,6,6,6-2H5)hexyl]-3,7-dimethyl-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
1-[(5S)-5-Hydroxy(4,4,6,6,6-2H5)hexyl]-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
1-[(5S)-5-Hydroxy(4,4,6,6,6-2H5)hexyl]-3,7-diméthyl-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
1268605-91-9 [RN]
1H-Purine-2,6-dione, 3,7-dihydro-1-[(5S)-5-hydroxyhexyl-4,4,6,6,6-d5]-3,7-dimethyl- [ACD/Index Name]
3,7-dimethyl-1-[(5S)-4,4,6,6,6-pentadeuterio-5-hydroxyhexyl]purine-2,6-dione
Ctp-499
Deuterated s-lisofylline
PCS-499

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

FLV771E8ZV [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 511.2±56.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.3±3.0 kJ/mol
Flash Point: 263.0±31.8 °C
Index of Refraction: 1.621
Molar Refractivity: 74.3±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.34
ACD/LogD (pH 5.5): 0.81
ACD/BCF (pH 5.5): 2.41
ACD/KOC (pH 5.5): 65.41
ACD/LogD (pH 7.4): 0.81
ACD/BCF (pH 7.4): 2.41
ACD/KOC (pH 7.4): 65.41
Polar Surface Area: 79 Å2
Polarizability: 29.4±0.5 10-24cm3
Surface Tension: 50.6±7.0 dyne/cm
Molar Volume: 211.2±7.0 cm3

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