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Search term: AGCJNWSEWOWGRS-DDDALXFXSA-N (Found by InChIKey (full match))

ChemSpider 2D Image | (1S,2R,3S,4R,5S)-4-{2-Chloro-6-[(3-iodobenzyl)amino]-9H-purin-9-yl}-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide | C20H20ClIN6O3

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

  • Molecular FormulaC20H20ClIN6O3
  • Average mass554.769 Da
  • Monoisotopic mass554.033020 Da
  • ChemSpider ID8026361
  • 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-Chlor-6-[(3-iodbenzyl)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-Chloro-6-[(3-iodobenzyl)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-Chloro-6-[(3-iodobenzyl)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-chloro-6-[[(3-iodophenyl)methyl]amino]-9H-purin-9-yl]-2,3-dihydroxy-N-methyl-, (1S,2R,3S,4R,5S)- [ACD/Index Name]
(1S,2R,3S,4R,5S)-4-(6-(3-iodobenzylamino)-2-chloro-9H-purin-9-yl)-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
(1S,2R,3S,4R,5S)-4-[2-Chloro-6-(3-iodo-benzylamino)-purin-9-yl]-2,3-dihydroxy-bicyclo[3.1.0]hexane-1-carboxylic acid methylamide
1N-methyl-4-[2-chloro-6-(3-iodobenzylamino)-9H-9-purinyl]-2,3-dihydroxy-(1S,2R,3S,4R,5S)-bicyclo[3.1.0]hexane-1-carboxamide
CHEMBL27376

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

Density: 2.1±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.860
Molar Refractivity: 121.4±0.5 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 1.92
ACD/LogD (pH 5.5): 2.20
ACD/BCF (pH 5.5): 27.78
ACD/KOC (pH 5.5): 375.84
ACD/LogD (pH 7.4): 2.20
ACD/BCF (pH 7.4): 27.78
ACD/KOC (pH 7.4): 375.85
Polar Surface Area: 125 Å2
Polarizability: 48.1±0.5 10-24cm3
Surface Tension: 78.4±7.0 dyne/cm
Molar Volume: 269.3±7.0 cm3

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