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ChemSpider 2D Image | (1S,2R,3S,4R,5S)-2,3-Dihydroxy-N-methyl-4-{6-[(2-phenylethyl)amino]-2-(phenylethynyl)-9H-purin-9-yl}bicyclo[3.1.0]hexane-1-carboxamide | C29H28N6O3

(1S,2R,3S,4R,5S)-2,3-Dihydroxy-N-methyl-4-{6-[(2-phenylethyl)amino]-2-(phenylethynyl)-9H-purin-9-yl}bicyclo[3.1.0]hexane-1-carboxamide

  • Molecular FormulaC29H28N6O3
  • Average mass508.571 Da
  • Monoisotopic mass508.222290 Da
  • ChemSpider ID30828651

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(1S,2R,3S,4R,5S)-2,3-Dihydroxy-N-methyl-4-{2-(phenylethinyl)-6-[(2-phenylethyl)amino]-9H-purin-9-yl}bicyclo[3.1.0]hexan-1-carboxamid [German] [ACD/IUPAC Name]
(1S,2R,3S,4R,5S)-2,3-Dihydroxy-N-methyl-4-{6-[(2-phenylethyl)amino]-2-(phenylethynyl)-9H-purin-9-yl}bicyclo[3.1.0]hexane-1-carboxamide [ACD/IUPAC Name]
(1S,2R,3S,4R,5S)-2,3-Dihydroxy-N-méthyl-4-{6-[(2-phényléthyl)amino]-2-(phényléthynyl)-9H-purin-9-yl}bicyclo[3.1.0]hexane-1-carboxamide [French] [ACD/IUPAC Name]
Bicyclo[3.1.0]hexane-1-carboxamide, 2,3-dihydroxy-N-methyl-4-[6-[(2-phenylethyl)amino]-2-(2-phenylethynyl)-9H-purin-9-yl]-, (1S,2R,3S,4R,5S)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.730
Molar Refractivity: 143.0±0.5 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 1.93
ACD/LogD (pH 5.5): 3.09
ACD/BCF (pH 5.5): 131.20
ACD/KOC (pH 5.5): 1141.70
ACD/LogD (pH 7.4): 3.09
ACD/BCF (pH 7.4): 131.27
ACD/KOC (pH 7.4): 1142.32
Polar Surface Area: 125 Å2
Polarizability: 56.7±0.5 10-24cm3
Surface Tension: 61.3±7.0 dyne/cm
Molar Volume: 358.3±7.0 cm3

Click to predict properties on the Chemicalize site


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