ChemSpider 2D Image | 2-Anilinoadenosine | C16H18N6O4

2-Anilinoadenosine

  • Molecular FormulaC16H18N6O4
  • Average mass358.352 Da
  • Monoisotopic mass358.138947 Da
  • ChemSpider ID5293029
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

2-(Phenylamino)adenosine
2-Anilinoadenosin [German] [ACD/IUPAC Name]
2-Anilinoadenosine [ACD/IUPAC Name]
2-Anilinoadénosine [French] [ACD/IUPAC Name]
2-Phenylaminoadenosine
Adenosine, 2-(phenylamino)- [ACD/Index Name]
MFCD00055119 [MDL number]
(2R,3R,4S,5R)-2-(6-Amino-2-(phenylamino)-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol
(2R,3R,4S,5R)-2-(6-amino-2-anilinopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
(2R,3R,4S,5R)-2-[6-amino-2-(phenylamino)-9H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
More...

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

CV 1808 [DBID]
CV-1808 [DBID]
K40I59G1EF [DBID]
nchembio873-comp58 [DBID]
P101_SIGMA [DBID]
UNII:K40I59G1EF [DBID]
UNII-K40I59G1EF [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      7-TM Receptors Tocris Bioscience 1710
      Adenosine A2 receptor agonist. Coronary vasodilator, antihypertensive and antipsychotic following systemic administration in vivo. Tocris Bioscience 1710
      Adenosine A2B Receptors Tocris Bioscience 1710
      Adenosine Receptors Tocris Bioscience 1710
      Non-selective adenosine A2 receptor agonist Tocris Bioscience 1710

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

Density: 1.8±0.1 g/cm3
Boiling Point: 766.0±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 117.0±3.0 kJ/mol
Flash Point: 417.1±35.7 °C
Index of Refraction: 1.829
Molar Refractivity: 88.1±0.5 cm3
#H bond acceptors: 10
#H bond donors: 6
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: -1.13
ACD/LogD (pH 5.5): 0.41
ACD/BCF (pH 5.5): 1.19
ACD/KOC (pH 5.5): 38.69
ACD/LogD (pH 7.4): 0.44
ACD/BCF (pH 7.4): 1.26
ACD/KOC (pH 7.4): 41.15
Polar Surface Area: 152 Å2
Polarizability: 34.9±0.5 10-24cm3
Surface Tension: 84.8±7.0 dyne/cm
Molar Volume: 200.8±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) =  0.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  643.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  279.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.49E-019  (Modified Grain method)
    Subcooled liquid VP: 2.91E-016 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):  1200
       log Kow used: 0.78 (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:
       Aromatic Amines
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.70E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.764E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.78  (KowWin est)
  Log Kaw used:  -20.502  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.282
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3664
   Biowin2 (Non-Linear Model)     :   0.0152
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6306  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4975  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0360
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2509
 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):  3.88E-014 Pa (2.91E-016 mm Hg)
  Log Koa (Koawin est  ): 21.282
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.73E+007 
       Octanol/air (Koa) model:  4.7E+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 = 384.9186 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.007 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: 0.78 (estimated)

 Volatilization from Water:
    Henry LC:  7.7E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.439E+019  hours   (5.998E+017 days)
    Half-Life from Model Lake :  1.57E+020  hours   (6.543E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       6.25e-006       0.667        1000       
   Water     42.7            900          1000       
   Soil      57.2            1.8e+003     1000       
   Sediment  0.0869          8.1e+003     0          
     Persistence Time: 1.02e+003 hr




                    

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