ChemSpider 2D Image | N-[(E)-3-[(2r,3s,4r,5r)-3,4-Dihydroxy-5-[6-(2-Hydroxyethylamino)purin-9-Yl]oxolan-2-Yl]prop-2-Enyl]-5-(4-Fluorophenyl)-2,3-Dihydroxy-Benzamide | C27H27FN6O7

N-[(E)-3-[(2r,3s,4r,5r)-3,4-Dihydroxy-5-[6-(2-Hydroxyethylamino)purin-9-Yl]oxolan-2-Yl]prop-2-Enyl]-5-(4-Fluorophenyl)-2,3-Dihydroxy-Benzamide

  • Molecular FormulaC27H27FN6O7
  • Average mass566.538 Da
  • Monoisotopic mass566.192505 Da
  • ChemSpider ID25058491
  • 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-Purin-6-amine, N-(2-hydroxyethyl)-9-[(5E)-5,6,7-trideoxy-7-[[(4'-fluoro-4,5-dihydroxy[1,1'-biphenyl]-3-yl)carbonyl]amino]-β-D-ribo-hept-5-enofuranosyl]- [ACD/Index Name]
N-[(E)-3-[(2r,3s,4r,5r)-3,4-Dihydroxy-5-[6-(2-Hydroxyethylamino)purin-9-Yl]oxolan-2-Yl]prop-2-Enyl]-5-(4-Fluorophenyl)-2,3-Dihydroxy-Benzamide
N-{(2E)-3-[(2R,3S,4R,5R)-3,4-Dihydroxy-5-{6-[(2-hydroxyethyl)amino]-9H-purin-9-yl}tetrahydro-2-furanyl]-2-propen-1-yl}-4'-fluor-4,5-dihydroxy-3-biphenylcarboxamid [German] [ACD/IUPAC Name]
N-{(2E)-3-[(2R,3S,4R,5R)-3,4-Dihydroxy-5-{6-[(2-hydroxyethyl)amino]-9H-purin-9-yl}tetrahydro-2-furanyl]-2-propen-1-yl}-4'-fluoro-4,5-dihydroxy-3-biphenylcarboxamide [ACD/IUPAC Name]
N-{(2E)-3-[(2R,3S,4R,5R)-3,4-Dihydroxy-5-{6-[(2-hydroxyéthyl)amino]-9H-purin-9-yl}tétrahydro-2-furanyl]-2-propén-1-yl}-4'-fluoro-4,5-dihydroxy-3-biphénylcarboxamide [French] [ACD/IUPAC Name]
719

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.728
Molar Refractivity: 139.8±0.5 cm3
#H bond acceptors: 13
#H bond donors: 7
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: 2.46
ACD/LogD (pH 5.5): 2.09
ACD/BCF (pH 5.5): 22.80
ACD/KOC (pH 5.5): 325.44
ACD/LogD (pH 7.4): 1.98
ACD/BCF (pH 7.4): 17.71
ACD/KOC (pH 7.4): 252.74
Polar Surface Area: 195 Å2
Polarizability: 55.4±0.5 10-24cm3
Surface Tension: 68.1±7.0 dyne/cm
Molar Volume: 351.2±7.0 cm3

Click to predict properties on the Chemicalize site






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