ChemSpider 2D Image | GR79236 | C15H21N5O5

GR79236

  • Molecular FormulaC15H21N5O5
  • Average mass351.358 Da
  • Monoisotopic mass351.154266 Da
  • ChemSpider ID8060491

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(2R,3R,4S,5R)-2-(6-{[(1S,2S)-2-hydroxycyclopentyl]amino}-9H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
(2R,3R,4S,5R)-2-(6-{[(1S,2S)-2-hydroxycyclopentyl]amino}purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
124555-18-6 [RN]
Adenosine, N-[(1S,2S)-2-hydroxycyclopentyl]- [ACD/Index Name]
GR 79236X
GR79236
MFCD00884605 [MDL number]
N-((1S,2S)-2-Hydroxycyclopentyl)adenosine
N-[(1S, trans)-2-Hydroxycyclopentyl]adenosine
N-[(1S,2S)-2-Hydroxycyclopentyl]adenosin [German] [ACD/IUPAC Name]
More...

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

GR 79236 [DBID]
GR-79236 [DBID]
Q4H682B2VZ [DBID]
UNII:Q4H682B2VZ [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      Sold for research purposes under agreement from GlaxoSmithKline Tocris Bioscience 1957

    • Bio Activity:

      7-TM Receptors Tocris Bioscience 1957
      A1 agonist Tocris Bioscience 1957
      Adenosine A1 receptor agonist (Ki = 3.1 nM). Anticonvulsive in mice following systemic administration in vivo. Tocris Bioscience 1957
      Adenosine A1 Receptors Tocris Bioscience 1957
      Adenosine Receptor MedChem Express HY-18978
      Adenosine Receptors Tocris Bioscience 1957
      GPCR/G protein MedChem Express HY-18978
      GPCR/G protein; MedChem Express HY-18978
      GR79236 is a highly potent and selective adenosine A1 receptor agonist (Ki = 3.1 nM) that has analgesic and anti-inflammatory actions in humans and animals.; IC50 value: 3.1 nM(Ki); Target: adenosine A1 receptor; in vitro: GR79236 is a highly potent and selective A1-receptor agonist that is originally developed for the treatment of Type 2 diabetes mellitus, as a cardioprotective agent and also for peripheral arterial occlusive diseases.; in vivo: GR79236 has also been shown to have antinociceptive and anti-inflammatory properties in animal models. MedChem Express HY-18978
      GR79236 is a highly potent and selective adenosine A1 receptor agonist (Ki = 3.1 nM) that has analgesic and anti-inflammatory actions in humans and animals.;IC50 value: 3.1 nM(Ki);Target: adenosine A1 receptor;In vitro: GR79236 is a highly potent and selective A1-receptor agonist that is originally developed for the treatment of Type 2 diabetes mellitus, as a cardioprotective agent and also for peripheral arterial occlusive diseases.;In vivo: GR79236 has also been shown to have antinociceptive and anti-inflammatory properties in animal models. GR79236 inhibits the release of CGRP evoked by superior sagittal sinus (SSS) stimulation in the cat and inhibits trigeminal nucleus firing in the cat and rat. GR79236X has acute, short-term analgesic efficacy. MedChem Express HY-18978

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

Density: 1.9±0.1 g/cm3
Boiling Point: 728.3±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 111.6±3.0 kJ/mol
Flash Point: 394.3±35.7 °C
Index of Refraction: 1.846
Molar Refractivity: 82.4±0.5 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: -0.74
ACD/LogD (pH 5.5): -0.48
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 13.07
ACD/LogD (pH 7.4): -0.47
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 13.20
Polar Surface Area: 146 Å2
Polarizability: 32.7±0.5 10-24cm3
Surface Tension: 89.2±7.0 dyne/cm
Molar Volume: 185.2±7.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -0.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  614.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.09E-018  (Modified Grain method)
    Subcooled liquid VP: 2.7E-015 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  953.5
       log Kow used: -0.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.953E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.59  (KowWin est)
  Log Kaw used:  -21.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.712
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6341
   Biowin2 (Non-Linear Model)     :   0.0549
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9190  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7405  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3549
   Biowin6 (MITI Non-Linear Model):   0.0130
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5439
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.6E-013 Pa (2.7E-015 mm Hg)
  Log Koa (Koawin est  ): 20.712
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.33E+006 
       Octanol/air (Koa) model:  1.26E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 265.2607 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.032 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.59 (estimated)

 Volatilization from Water:
    Henry LC:  1.22E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.996E+019  hours   (3.748E+018 days)
    Half-Life from Model Lake : 9.814E+020  hours   (4.089E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.74e-007       0.968        1000       
   Water     38.9            360          1000       
   Soil      61.1            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 580 hr

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