ChemSpider 2D Image | wybutoxosine | C21H28N6O11


  • Molecular FormulaC21H28N6O11
  • Average mass540.481 Da
  • Monoisotopic mass540.181580 Da
  • ChemSpider ID28184621
  • defined stereocentres - 5 of 6 defined stereocentres

More details:

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

7-{(3S)-2-Hydroperoxy-4-methoxy-3-[(methoxycarbonyl)amino]-4-oxobutyl}-4,6-dimethyl-3-(β-D-ribofuranosyl)-3,4-dihydro-9H-imidazo[1,2-a]purin-9-on [German] [ACD/IUPAC Name]
7-{(3S)-2-Hydroperoxy-4-methoxy-3-[(methoxycarbonyl)amino]-4-oxobutyl}-4,6-dimethyl-3-(β-D-ribofuranosyl)-3,4-dihydro-9H-imidazo[1,2-a]purin-9-one [ACD/IUPAC Name]
7-{(3S)-2-Hydroperoxy-4-méthoxy-3-[(méthoxycarbonyl)amino]-4-oxobutyl}-4,6-diméthyl-3-(β-D-ribofuranosyl)-3,4-dihydro-9H-imidazo[1,2-a]purin-9-one [French] [ACD/IUPAC Name]
78355-49-4 [RN]
9H-Imidazo[1,2-a]purin-9-one, 3,4-dihydro-7-[(3S)-2-hydroperoxy-4-methoxy-3-[(methoxycarbonyl)amino]-4-oxobutyl]-4,6-dimethyl-3-β-D-ribofuranosyl- [ACD/Index Name]
Peroxy Y nucleoside
  • Miscellaneous
    • Chemical Class:

      A nucleoside analogue obtained by formal hydroperoxidation at the <locant>beta</locant>-position on the side chain of wybutosine. ChEBI CHEBI:64330
      A nucleoside analogue obtained by formal hydroperoxidation at the beta-position on the side chain of wybutosine. ChEBI CHEBI:64330

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

Density: 1.8±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.721
Molar Refractivity: 120.9±0.5 cm3
#H bond acceptors: 17
#H bond donors: 5
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: -0.88
ACD/LogD (pH 5.5): -1.01
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.72
ACD/LogD (pH 7.4): -1.01
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.72
Polar Surface Area: 220 Å2
Polarizability: 47.9±0.5 10-24cm3
Surface Tension: 72.9±7.0 dyne/cm
Molar Volume: 306.0±7.0 cm3

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