ChemSpider 2D Image | 6-{3-[({2-Chloro-9-[(1S,2R,3S,4R,5S)-3,4-dihydroxy-5-(methylcarbamoyl)bicyclo[3.1.0]hex-2-yl]-9H-purin-6-yl}amino)methyl]phenyl}-5-hexynoic acid | C26H27ClN6O5

6-{3-[({2-Chloro-9-[(1S,2R,3S,4R,5S)-3,4-dihydroxy-5-(methylcarbamoyl)bicyclo[3.1.0]hex-2-yl]-9H-purin-6-yl}amino)methyl]phenyl}-5-hexynoic acid

  • Molecular FormulaC26H27ClN6O5
  • Average mass538.983 Da
  • Monoisotopic mass538.173157 Da
  • ChemSpider ID23315546

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

5-Hexynoic acid, 6-[3-[[[2-chloro-9-[(1S,2R,3S,4R,5S)-3,4-dihydroxy-5-[(methylamino)carbonyl]bicyclo[3.1.0]hex-2-yl]-9H-purin-6-yl]amino]methyl]phenyl]- [ACD/Index Name]
6-{3-[({2-Chlor-9-[(1S,2R,3S,4R,5S)-3,4-dihydroxy-5-(methylcarbamoyl)bicyclo[3.1.0]hex-2-yl]-9H-purin-6-yl}amino)methyl]phenyl}-5-hexinsäure [German] [ACD/IUPAC Name]
6-{3-[({2-Chloro-9-[(1S,2R,3S,4R,5S)-3,4-dihydroxy-5-(methylcarbamoyl)bicyclo[3.1.0]hex-2-yl]-9H-purin-6-yl}amino)methyl]phenyl}-5-hexynoic acid [ACD/IUPAC Name]
6-{3-[({2-chloro-9-[(1S,2R,3S,4R,5S)-3,4-dihydroxy-5-(methylcarbamoyl)bicyclo[3.1.0]hex-2-yl]-9H-purin-6-yl}amino)methyl]phenyl}hex-5-ynoic acid
Acide 6-{3-[({2-chloro-9-[(1S,2R,3S,4R,5S)-3,4-dihydroxy-5-(méthylcarbamoyl)bicyclo[3.1.0]hex-2-yl]-9H-purin-6-yl}amino)méthyl]phényl}-5-hexynoïque [French] [ACD/IUPAC Name]
6-(3-((2-chloro-9-((1S,2R,3S,4R,5S)-3,4-dihydroxy-5-(methylcarbamoyl)bicyclo[3.1.0]hexan-2-yl)-9H-purin-6-ylamino)methyl)phenyl)hex-5-ynoic acid

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.740
Molar Refractivity: 138.1±0.5 cm3
#H bond acceptors: 11
#H bond donors: 5
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: 1.81
ACD/LogD (pH 5.5): 1.11
ACD/BCF (pH 5.5): 2.45
ACD/KOC (pH 5.5): 35.57
ACD/LogD (pH 7.4): -0.69
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 162 Å2
Polarizability: 54.7±0.5 10-24cm3
Surface Tension: 67.5±7.0 dyne/cm
Molar Volume: 342.5±7.0 cm3

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