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Search term: InChIKey=WCNMEQDMUYVWMJ-HSRLSWODSA-N (Found by InChIKey (full match))

ChemSpider 2D Image | 7-{2-Hydroperoxy-4-methoxy-3-[(methoxycarbonyl)amino]-4-oxobutyl}-4,6-dimethyl-3-(beta-D-ribofuranosyl)-3,4-dihydro-9H-imidazo[1,2-a]purin-9-one | C21H28N6O11

7-{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

  • Molecular FormulaC21H28N6O11
  • Average mass540.481 Da
  • Monoisotopic mass540.181580 Da
  • ChemSpider ID166804
  • defined stereocentres - 4 of 6 defined stereocentres


More details:






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

7-{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-{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-{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]
9H-Imidazo[1,2-a]purin-9-one, 3,4-dihydro-7-[2-hydroperoxy-4-methoxy-3-[(methoxycarbonyl)amino]-4-oxobutyl]-4,6-dimethyl-3-β-D-ribofuranosyl- [ACD/Index Name]
3H-Imidazo(1,2-a)purine-7-butanoic acid, 4,9-dihydro-β-hydroperoxy-α-((methoxycarbonyl)amino)-4,6-dimethyl-9-oxo-3-β-D-ribofuranosyl-, methyl ester
78355-49-4 [RN]
Peroxy Y nucleoside

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

Click to predict properties on the Chemicalize site






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