ChemSpider 2D Image | N6-Cyclopentyladenosine | C15H21N5O4

N6-Cyclopentyladenosine

  • Molecular FormulaC15H21N5O4
  • Average mass335.358 Da
  • Monoisotopic mass335.159363 Da
  • ChemSpider ID571479
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

Adenosine, N-cyclopentyl- [ACD/Index Name]
N6-Cyclopentyladenosine [Wiki]
N-Cyclopentyladenosin [German] [ACD/IUPAC Name]
N-Cyclopentyladenosine [ACD/IUPAC Name]
N-Cyclopentyladénosine [French] [ACD/IUPAC Name]
(2R,3R,4S,5R)-2-(6-(cyclopentylamino)-9H-purin-9-yl)-5-(hydroxymethyl)-tetrahydrofuran-3,4-diol
(2R,3R,4S,5R)-2-(6-(Cyclopentylamino)-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol
(2R,3R,4S,5R)-2-(6-Cyclopentylamino-purin-9-yl)-5-hydroxymethyl-tetrahydro-furan-3,4-diol
(2R,3R,4S,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
[41552-82-3]
More...

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

MLS000028368 [DBID]
SMR000058639 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      IRRITANT Matrix Scientific 098331
    • Bio Activity:

      7-TM Receptors Tocris Bioscience 1702
      Adenosine A1 Receptors Tocris Bioscience 1702
      Adenosine Receptors Tocris Bioscience 1702
      Potent and selective adenosine A1 receptor agonist (Ki values are 2.3, 790 and 43 nM for human A1, A2A and A3 receptors respectively; EC50 = 18600 nM for hA2B). Centrally active following systemic adm inistration in vivo. Tocris Bioscience 1702
      Potent and selective adenosine A1 receptor agonist (Ki values are 2.3, 790 and 43 nM for human A1, A2A and A3 receptors respectively; EC50 = 18600 nM for hA2B). Centrally active following systemic administration in vivo. Tocris Bioscience 1702
      Potent, selective A1 agonist Tocris Bioscience 1702

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

Density: 1.8±0.1 g/cm3
Boiling Point: 673.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 103.9±3.0 kJ/mol
Flash Point: 361.1±34.3 °C
Index of Refraction: 1.817
Molar Refractivity: 81.6±0.5 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.00
ACD/LogD (pH 5.5): 0.88
ACD/BCF (pH 5.5): 2.71
ACD/KOC (pH 5.5): 70.66
ACD/LogD (pH 7.4): 0.88
ACD/BCF (pH 7.4): 2.76
ACD/KOC (pH 7.4): 72.04
Polar Surface Area: 126 Å2
Polarizability: 32.3±0.5 10-24cm3
Surface Tension: 80.8±7.0 dyne/cm
Molar Volume: 188.0±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) =  0.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  578.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.69E-016  (Modified Grain method)
    Subcooled liquid VP: 4.63E-014 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):  1180
       log Kow used: 0.95 (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 :   3.35E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.320E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.95  (KowWin est)
  Log Kaw used:  -19.863  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.813
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4830
   Biowin2 (Non-Linear Model)     :   0.0233
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7943  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6341  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2486
   Biowin6 (MITI Non-Linear Model):   0.0109
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2516
 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):  6.17E-012 Pa (4.63E-014 mm Hg)
  Log Koa (Koawin est  ): 20.813
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.86E+005 
       Octanol/air (Koa) model:  1.6E+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 = 259.4505 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.682 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: 0.95 (estimated)

 Volatilization from Water:
    Henry LC:  3.35E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.201E+018  hours   (1.334E+017 days)
    Half-Life from Model Lake : 3.492E+019  hours   (1.455E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       2.43e-007       0.99         1000       
   Water     35              360          1000       
   Soil      65              720          1000       
   Sediment  0.0694          3.24e+003    0          
     Persistence Time: 607 hr




                    

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