ChemSpider 2D Image | (2R,3R,4S,5S)-2-(6-Amino-9H-purin-9-yl)-5-{[(3-nitrobenzyl)disulfanyl]methyl}tetrahydro-3,4-furandiol | C17H18N6O5S2

(2R,3R,4S,5S)-2-(6-Amino-9H-purin-9-yl)-5-{[(3-nitrobenzyl)disulfanyl]methyl}tetrahydro-3,4-furandiol

  • Molecular FormulaC17H18N6O5S2
  • Average mass450.492 Da
  • Monoisotopic mass450.078003 Da
  • ChemSpider ID25058218

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(2R,3R,4S,5S)-2-(6-Amino-9H-purin-9-yl)-5-{[(3-nitrobenzyl)disulfanyl]methyl}tetrahydro-3,4-furandiol [ACD/IUPAC Name]
(2R,3R,4S,5S)-2-(6-Amino-9H-purin-9-yl)-5-{[(3-nitrobenzyl)disulfanyl]methyl}tetrahydro-3,4-furandiol [German] [ACD/IUPAC Name]
(2R,3R,4S,5S)-2-(6-Amino-9H-purin-9-yl)-5-{[(3-nitrobenzyl)disulfanyl]méthyl}tétrahydro-3,4-furanediol [French] [ACD/IUPAC Name]
(2R,3R,4S,5S)-2-(6-amino-9H-purin-9-yl)-5-{[(3-nitrobenzyl)disulfanyl]methyl}tetrahydrofuran-3,4-diol
5'-Deoxy-5'-thiodenosine scaffold, 14b

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

Density: 1.8±0.1 g/cm3
Boiling Point: 796.5±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 121.5±3.0 kJ/mol
Flash Point: 435.5±35.7 °C
Index of Refraction: 1.837
Molar Refractivity: 110.1±0.5 cm3
#H bond acceptors: 11
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 3.21
ACD/LogD (pH 5.5): 2.56
ACD/BCF (pH 5.5): 51.76
ACD/KOC (pH 5.5): 580.87
ACD/LogD (pH 7.4): 2.58
ACD/BCF (pH 7.4): 53.61
ACD/KOC (pH 7.4): 601.63
Polar Surface Area: 216 Å2
Polarizability: 43.6±0.5 10-24cm3
Surface Tension: 89.8±7.0 dyne/cm
Molar Volume: 249.2±7.0 cm3

Click to predict properties on the Chemicalize site


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