ChemSpider 2D Image | (1S,2R,3S,4R,5S)-4-{2-(4-Biphenylylethynyl)-6-[(3-chlorobenzyl)amino]-9H-purin-9-yl}-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide | C34H29ClN6O3

(1S,2R,3S,4R,5S)-4-{2-(4-Biphenylylethynyl)-6-[(3-chlorobenzyl)amino]-9H-purin-9-yl}-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide

  • Molecular FormulaC34H29ClN6O3
  • Average mass605.086 Da
  • Monoisotopic mass604.198975 Da
  • ChemSpider ID28508113

  • 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)-4-{2-(4-Biphenylylethinyl)-6-[(3-chlorbenzyl)amino]-9H-purin-9-yl}-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexan-1-carboxamid [German] [ACD/IUPAC Name]
(1S,2R,3S,4R,5S)-4-{2-(4-Biphenylylethynyl)-6-[(3-chlorobenzyl)amino]-9H-purin-9-yl}-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide [ACD/IUPAC Name]
(1S,2R,3S,4R,5S)-4-{2-(4-Biphénylyléthynyl)-6-[(3-chlorobenzyl)amino]-9H-purin-9-yl}-2,3-dihydroxy-N-méthylbicyclo[3.1.0]hexane-1-carboxamide [French] [ACD/IUPAC Name]
Bicyclo[3.1.0]hexane-1-carboxamide, 4-[2-(2-[1,1'-biphenyl]-4-ylethynyl)-6-[[(3-chlorophenyl)methyl]amino]-9H-purin-9-yl]-2,3-dihydroxy-N-methyl-, (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: 1.735
Molar Refractivity: 168.1±0.5 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 3.72
ACD/LogD (pH 5.5): 4.62
ACD/BCF (pH 5.5): 1925.26
ACD/KOC (pH 5.5): 7809.63
ACD/LogD (pH 7.4): 4.62
ACD/BCF (pH 7.4): 1925.33
ACD/KOC (pH 7.4): 7809.90
Polar Surface Area: 125 Å2
Polarizability: 66.7±0.5 10-24cm3
Surface Tension: 60.6±7.0 dyne/cm
Molar Volume: 419.2±7.0 cm3

Click to predict properties on the Chemicalize site


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