ChemSpider 2D Image | 6-[(2-Nitrobenzyl)sulfanyl]-9-(beta-D-ribofuranosyl)-9H-purin-2-amine | C17H18N6O6S

6-[(2-Nitrobenzyl)sulfanyl]-9-(β-D-ribofuranosyl)-9H-purin-2-amine

  • Molecular FormulaC17H18N6O6S
  • Average mass434.426 Da
  • Monoisotopic mass434.100861 Da
  • ChemSpider ID23318468

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

6-[(2-Nitrobenzyl)sulfanyl]-9-(β-D-ribofuranosyl)-9H-purin-2-amin [German] [ACD/IUPAC Name]
6-[(2-Nitrobenzyl)sulfanyl]-9-(β-D-ribofuranosyl)-9H-purin-2-amine [ACD/IUPAC Name]
6-[(2-Nitrobenzyl)sulfanyl]-9-(β-D-ribofuranosyl)-9H-purin-2-amine [French] [ACD/IUPAC Name]
9H-Purin-2-amine, 6-[[(2-nitrophenyl)methyl]thio]-9-β-D-ribofuranosyl- [ACD/Index Name]
(2R,3R,4S,5R)-2-(6-(2-nitrobenzylthio)-2-amino-9H-purin-9-yl)-5-(hydroxymethyl)-tetrahydrofuran-3,4-diol
13153-26-9 [RN]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL407963/

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

Density: 1.9±0.1 g/cm3
Boiling Point: 832.0±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 126.7±3.0 kJ/mol
Flash Point: 457.0±37.1 °C
Index of Refraction: 1.845
Molar Refractivity: 103.1±0.5 cm3
#H bond acceptors: 12
#H bond donors: 5
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 1.17
ACD/LogD (pH 5.5): 0.54
ACD/BCF (pH 5.5): 1.50
ACD/KOC (pH 5.5): 46.54
ACD/LogD (pH 7.4): 0.54
ACD/BCF (pH 7.4): 1.50
ACD/KOC (pH 7.4): 46.57
Polar Surface Area: 211 Å2
Polarizability: 40.9±0.5 10-24cm3
Surface Tension: 94.6±7.0 dyne/cm
Molar Volume: 231.9±7.0 cm3

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