ChemSpider 2D Image | (1R,2S,4R,5R)-2-[(6-Chloro-7,8-dihydro-9H-purin-9-yl)oxy]-4-(hydroxymethyl)-6,6-dimethyl-3-oxabicyclo[3.1.0]hexane-1,5-diol | C13H17ClN4O5

(1R,2S,4R,5R)-2-[(6-Chloro-7,8-dihydro-9H-purin-9-yl)oxy]-4-(hydroxymethyl)-6,6-dimethyl-3-oxabicyclo[3.1.0]hexane-1,5-diol

  • Molecular FormulaC13H17ClN4O5
  • Average mass344.751 Da
  • Monoisotopic mass344.088745 Da
  • ChemSpider ID114547249

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1R,2S,4R,5R)-2-[(6-Chlor-7,8-dihydro-9H-purin-9-yl)oxy]-4-(hydroxymethyl)-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-1,5-diol [German] [ACD/IUPAC Name]
(1R,2S,4R,5R)-2-[(6-Chloro-7,8-dihydro-9H-purin-9-yl)oxy]-4-(hydroxymethyl)-6,6-dimethyl-3-oxabicyclo[3.1.0]hexane-1,5-diol [ACD/IUPAC Name]
(1R,2S,4R,5R)-2-[(6-Chloro-7,8-dihydro-9H-purin-9-yl)oxy]-4-(hydroxyméthyl)-6,6-diméthyl-3-oxabicyclo[3.1.0]hexane-1,5-diol [French] [ACD/IUPAC Name]
3-Oxabicyclo[3.1.0]hexane-1,5-diol, 2-[(6-chloro-7,8-dihydro-9H-purin-9-yl)oxy]-4-(hydroxymethyl)-6,6-dimethyl-, (1R,2S,4R,5R)- [ACD/Index Name]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 549.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.3±3.0 kJ/mol
Flash Point: 286.2±32.9 °C
Index of Refraction: 1.717
Molar Refractivity: 78.3±0.4 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.26
ACD/LogD (pH 5.5): 0.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 25.34
ACD/LogD (pH 7.4): 0.05
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 25.46
Polar Surface Area: 120 Å2
Polarizability: 31.0±0.5 10-24cm3
Surface Tension: 102.8±5.0 dyne/cm
Molar Volume: 198.9±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement