ChemSpider 2D Image | N-[(E)-3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-purin-9-yl-oxolan-2-yl]prop-2-enyl]-2,3-dihydroxy-5-nitro-benzamide | C19H18N6O8

N-[(E)-3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-purin-9-yl-oxolan-2-yl]prop-2-enyl]-2,3-dihydroxy-5-nitro-benzamide

  • Molecular FormulaC19H18N6O8
  • Average mass458.382 Da
  • Monoisotopic mass458.118622 Da
  • ChemSpider ID26325904

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres

More details:

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

9H-Purine, 9-[(5E)-5,6,7-trideoxy-7-[(2,3-dihydroxy-5-nitrobenzoyl)amino]-β-D-ribo-hept-5-enofuranosyl]- [ACD/Index Name]
N-[(E)-3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-purin-9-yl-oxolan-2-yl]prop-2-enyl]-2,3-dihydroxy-5-nitro-benzamide
N-{(2E)-3-[(2R,3S,4R,5R)-3,4-Dihydroxy-5-(9H-purin-9-yl)tetrahydro-2-furanyl]-2-propen-1-yl}-2,3-dihydroxy-5-nitrobenzamid [German] [ACD/IUPAC Name]
N-{(2E)-3-[(2R,3S,4R,5R)-3,4-Dihydroxy-5-(9H-purin-9-yl)tetrahydro-2-furanyl]-2-propen-1-yl}-2,3-dihydroxy-5-nitrobenzamide [ACD/IUPAC Name]
N-{(2E)-3-[(2R,3S,4R,5R)-3,4-Dihydroxy-5-(9H-purin-9-yl)tétrahydro-2-furanyl]-2-propén-1-yl}-2,3-dihydroxy-5-nitrobenzamide [French] [ACD/IUPAC Name]

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: 1.797
Molar Refractivity: 107.4±0.5 cm3
#H bond acceptors: 14
#H bond donors: 5
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 1.70
ACD/LogD (pH 5.5): 0.80
ACD/BCF (pH 5.5): 2.01
ACD/KOC (pH 5.5): 46.77
ACD/LogD (pH 7.4): -0.79
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.21
Polar Surface Area: 209 Å2
Polarizability: 42.6±0.5 10-24cm3
Surface Tension: 89.5±7.0 dyne/cm
Molar Volume: 252.0±7.0 cm3

Click to predict properties on the Chemicalize site


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