ChemSpider 2D Image | CCPA | C15H20ClN5O4

CCPA

  • Molecular FormulaC15H20ClN5O4
  • Average mass369.803 Da
  • Monoisotopic mass369.120392 Da
  • ChemSpider ID110356

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(2R,3R,4S,5R)-2-[2-chloro-6-(cyclopentylamino)-9H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
2-Chlor-N-cyclopentyladenosin [German] [ACD/IUPAC Name]
2-Chloro-N6-cyclopentyladenosine
2-Chloro-N6-cyclopentyl-adenosine
2-Chloro-N-cyclopentyladenosine [ACD/IUPAC Name]
2-Chloro-N-cyclopentyladénosine [French] [ACD/IUPAC Name]
37739-05-2 [RN]
Adenosine, 2-chloro-N-cyclopentyl- [ACD/Index Name]
AU7357555
CCPA
More...

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

BRN 4888162 [DBID]
C7938_SIGMA [DBID]
  • Experimental Physico-chemical Properties

    • Experimental Solubility:

      Soluble to 100 mM in DMSO and to 100 mM in ethanol Tocris Bioscience 1705
      Soluble to 5 mM in water and to 100 mM in DMSO Tocris Bioscience 1705
      Soluble to 5 mM in water with gentle warming and to 100 mM in DMSO Tocris Bioscience 1705
  • Miscellaneous

    • Bio Activity:

      7-TM Receptors Tocris Bioscience 1705
      Adenosine A1 Receptors Tocris Bioscience 1705
      Adenosine Receptors Tocris Bioscience 1705
      Potent and selective adenosine A1 receptor agonist (Ki values are 0.8, 2300 and 42 nM for human A1, A2A and A3 receptors respectively; EC50 = 18800 nM for hA2B). Centrally active following systemic ad ministration in vivo. Tocris Bioscience 1705
      Potent and selective adenosine A1 receptor agonist (Ki values are 0.8, 2300 and 42 nM for human A1, A2A and A3 receptors respectively; EC50 = 18800 nM for hA2B). Centrally active following systemic administration in vivo. Tocris Bioscience 1705
      Potent, selective A1 agonist Tocris Bioscience 1705

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

Density: 1.9±0.1 g/cm3
Boiling Point: 656.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.5±3.0 kJ/mol
Flash Point: 350.6±34.3 °C
Index of Refraction: 1.824
Molar Refractivity: 86.2±0.5 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.06
ACD/LogD (pH 5.5): 1.65
ACD/BCF (pH 5.5): 10.60
ACD/KOC (pH 5.5): 188.54
ACD/LogD (pH 7.4): 1.65
ACD/BCF (pH 7.4): 10.60
ACD/KOC (pH 7.4): 188.54
Polar Surface Area: 126 Å2
Polarizability: 34.2±0.5 10-24cm3
Surface Tension: 81.4±7.0 dyne/cm
Molar Volume: 197.3±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) =  1.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  597.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.07E-017  (Modified Grain method)
    Subcooled liquid VP: 1.08E-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):  205.7
       log Kow used: 1.59 (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 :   2.48E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.262E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.59  (KowWin est)
  Log Kaw used:  -19.994  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.584
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2841
   Biowin2 (Non-Linear Model)     :   0.0019
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5116  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4191  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1441
   Biowin6 (MITI Non-Linear Model):   0.0029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0552
 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):  1.44E-012 Pa (1.08E-014 mm Hg)
  Log Koa (Koawin est  ): 21.584
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.08E+006 
       Octanol/air (Koa) model:  9.42E+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 = 157.1276 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.817 Hrs
   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 = -0.125 (BCF = 0.7499)
       log Kow used: 1.59 (estimated)

 Volatilization from Water:
    Henry LC:  2.48E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.54E+018  hours   (1.892E+017 days)
    Half-Life from Model Lake : 4.953E+019  hours   (2.064E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       4.01e-007       1.63         1000       
   Water     31.1            900          1000       
   Soil      68.8            1.8e+003     1000       
   Sediment  0.083           8.1e+003     0          
     Persistence Time: 1.23e+003 hr

Click to predict properties on the Chemicalize site


Advertisement