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Search term: LYLLLJJYBWLGHW-CIZVZKTGSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | MRS5698 | C28H23ClF2N6O3

MRS5698

  • Molecular FormulaC28H23ClF2N6O3
  • Average mass564.970 Da
  • Monoisotopic mass564.148804 Da
  • ChemSpider ID28510966

  • 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-{6-[(3-Chlorbenzyl)amino]-2-[(3,4-difluorphenyl)ethinyl]-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-{6-[(3-Chlorobenzyl)amino]-2-[(3,4-difluorophenyl)ethynyl]-9H-purin-9-yl}-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide [ACD/IUPAC Name]
(1S,2R,3S,4R,5S)-4-{6-[(3-Chlorobenzyl)amino]-2-[(3,4-difluorophényl)éthynyl]-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-[6-[[(3-chlorophenyl)methyl]amino]-2-[2-(3,4-difluorophenyl)ethynyl]-9H-purin-9-yl]-2,3-dihydroxy-N-methyl-, (1S,2R,3S,4R,5S)- [ACD/Index Name]
MRS5698
(1s,2r,3s,4r,5s)-4-(6-((3-chlorobenzyl)amino)-2-((3,4-difluorophenyl)ethynyl)-9h-purin-9-yl)-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
(1S,2R,3S,4R,5S)-4-(6-{[(3-chlorophenyl)methyl]amino}-2-[2-(3,4-difluorophenyl)ethynyl]-9H-purin-9-yl)-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
[1377273-00-1] [RN]
1377273-00-1 [RN]
acetic acid, ({3-[amino(oxo)acetyl]-1-benzyl-2-ethyl-1H-indol-4-yl}oxy)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      7-TM Receptors Tocris Bioscience 5428
      Adenosine A3 Receptors Tocris Bioscience 5428
      Adenosine Receptors Tocris Bioscience 5428
      High affinity and selective A3 adenosine receptor agonist Tocris Bioscience 5428
      High affinity and selective A3 adenosine receptor agonist (Ki ~ 3 nM); displays >1000-fold selectivity over A1 and A2A adenosine receptors. Reverses mechanoallodynia in several neuropathic pain models in vivo. Orally bioavailable. Tocris Bioscience 5428
      High affinity and selective A3 adenosine receptor agonist (Ki ~ 3 nM); displays >1000-fold selectivity over A1 and A2A adenosine receptors. Reverses mechanoallodynia in several neuropathic pain models in vivo. Orally bioavailable. Tocris Bioscience 5428

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: 1.731
Molar Refractivity: 142.8±0.5 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 1.98
ACD/LogD (pH 5.5): 3.09
ACD/BCF (pH 5.5): 132.04
ACD/KOC (pH 5.5): 1147.13
ACD/LogD (pH 7.4): 3.09
ACD/BCF (pH 7.4): 132.04
ACD/KOC (pH 7.4): 1147.15
Polar Surface Area: 125 Å2
Polarizability: 56.6±0.5 10-24cm3
Surface Tension: 59.7±7.0 dyne/cm
Molar Volume: 357.2±7.0 cm3

Click to predict properties on the Chemicalize site


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