ChemSpider 2D Image | AB-MECA | C18H21N7O4

AB-MECA

  • Molecular FormulaC18H21N7O4
  • Average mass399.404 Da
  • Monoisotopic mass399.165497 Da
  • ChemSpider ID4470533

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(2S,3S,4R,5R)-5-{6-[(4-Aminobenzyl)amino]-9H-purin-9-yl}-3,4-dihydroxy-N-methyltetrahydro-2-furancarboxamid (non-preferred name) [German] [ACD/IUPAC Name]
(2S,3S,4R,5R)-5-{6-[(4-Aminobenzyl)amino]-9H-purin-9-yl}-3,4-dihydroxy-N-methyltetrahydro-2-furancarboxamide (non-preferred name) [ACD/IUPAC Name]
(2S,3S,4R,5R)-5-{6-[(4-Aminobenzyl)amino]-9H-purin-9-yl}-3,4-dihydroxy-N-méthyltétrahydro-2-furanecarboxamide (non-preferred name) [French] [ACD/IUPAC Name]
152918-26-8 [RN]
AB-MECA
N6-(4-Aminobenzyl)-9-[5-(methylcarbonyl)-β-D-ribofuranosyl]adenine
N6-(4-Aminobenzyl)-N-methylcarboxamidoadenosine
(2S,3S,4R,5R)-5-[6-[(4-aminophenyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
[3H]AB-MECA

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

A236_SIGMA [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      AB-MECA is a high affinity A3 adenosine receptor agonist, has high affinity for recombinant A1 and A3 receptors. MedChem Express HY-19365
      Adenosine Receptor MedChem Express HY-19365
      GPCR/G protein MedChem Express HY-19365
      GPCR/G protein; MedChem Express HY-19365

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

Density: 1.7±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.789
Molar Refractivity: 100.2±0.5 cm3
#H bond acceptors: 11
#H bond donors: 6
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: -0.23
ACD/LogD (pH 5.5): -0.33
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 15.06
ACD/LogD (pH 7.4): -0.30
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 16.39
Polar Surface Area: 160 Å2
Polarizability: 39.7±0.5 10-24cm3
Surface Tension: 76.0±7.0 dyne/cm
Molar Volume: 236.7±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) =  -0.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  719.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  314.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.13E-021  (Modified Grain method)
    Subcooled liquid VP: 3.88E-018 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):  384
       log Kow used: -0.47 (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 :   3.39E-031  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.915E-024 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.47  (KowWin est)
  Log Kaw used:  -28.858  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  28.388
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2701
   Biowin2 (Non-Linear Model)     :   0.0068
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3037  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5093  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2973
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7808
 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):  5.17E-016 Pa (3.88E-018 mm Hg)
  Log Koa (Koawin est  ): 28.388
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.8E+009 
       Octanol/air (Koa) model:  6E+015 
   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 = 389.8941 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.752 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: -0.47 (estimated)

 Volatilization from Water:
    Henry LC:  3.39E-031 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.452E+027  hours   (1.438E+026 days)
    Half-Life from Model Lake : 3.765E+028  hours   (1.569E+027 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       2.72e-012       0.658        1000       
   Water     46.2            900          1000       
   Soil      53.7            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 976 hr

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