ChemSpider 2D Image | NECA | C12H16N6O4

NECA

  • Molecular FormulaC12H16N6O4
  • Average mass308.293 Da
  • Monoisotopic mass308.123291 Da
  • ChemSpider ID395094

  • 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-amino-9H-purin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
(2S,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-N-ethyl-3,4-dihydroxytetrahydro-2-furancarboxamid (non-preferred name) [German] [ACD/IUPAC Name]
(2S,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-N-ethyl-3,4-dihydroxytetrahydro-2-furancarboxamide (non-preferred name) [ACD/IUPAC Name]
(2S,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-N-éthyl-3,4-dihydroxytétrahydro-2-furanecarboxamide (non-preferred name) [French] [ACD/IUPAC Name]
(2S,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-N-ethyl-3,4-dihydroxytetrahydrofuran-2-carboxamide (non-preferred name)
1-(6-amino-9H-purin-9-yl)-1-deoxy-N-ethyl-β-D-ribofuranuronamide
1-(6-AMINO-9H-PURIN-9-YL)-1-DEOXY-N-ETHYL-β-D-RIBOFURANURONAMIDE
35920-39-9 [RN]
5'-(N-Ethylcarboxamido)adenosine
5'-Ethylcarboxamido-adenosine
More...

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

LI7 [DBID]
MLS000069759 [DBID]
nchembio873-comp55 [DBID]
SMR000058759 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Chemical Class:

      A derivative of adenosine in which the 5'-hydroxymethyl group is replaced by an <element>N</element>-ethylcarboxamido group. ChEBI CHEBI:73284
      A derivative of adenosine in which the 5'-hydroxymethyl group is replaced by an N-ethylcarboxamido group. ChEBI CHEBI:73284

    • Bio Activity:

      7-TM Receptors Tocris Bioscience 1691
      Adenosine Receptors Tocris Bioscience 1691
      High affinity adenosine receptor agonist Tocris Bioscience 1691
      High affinity adenosine receptor agonist (Ki values are 6.2, 14, and 20 nM for human A3, A1 and A2A receptors respectively; EC50 = 2.4 ?M for human A2B). Inhibits platelet aggregation and is centrally active in vivo. Tocris Bioscience 1691
      High affinity adenosine receptor agonist (Ki values are 6.2, 14, and 20 nM for human A3, A1 and A2A receptors respectively; EC50 = 2.4 ?M for human A2B). Inhibits platelet aggregation and is centrally active in vivo. Tocris Bioscience 1691
      High affinity adenosine receptor agonist (Ki values are 6.2, 14, and 20 nM for human A3, A1 and A2A receptors respectively; EC50 = 2.4 muM for human A2B). Inhibits platelet aggregation and is centrally active in vivo. Tocris Bioscience 1691
      Non-selective Adenosine Tocris Bioscience 1691

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

Density: 1.9±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.829
Molar Refractivity: 72.0±0.5 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 2
ACD/LogP: -0.48
ACD/LogD (pH 5.5): -0.84
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 8.15
ACD/LogD (pH 7.4): -0.83
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 8.45
Polar Surface Area: 148 Å2
Polarizability: 28.6±0.5 10-24cm3
Surface Tension: 87.6±7.0 dyne/cm
Molar Volume: 164.2±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) =  -1.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  613.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.01E-017  (Modified Grain method)
    Subcooled liquid VP: 1.31E-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):  4002
       log Kow used: -1.02 (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 :   7.18E-027  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.051E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.02  (KowWin est)
  Log Kaw used:  -24.532  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.512
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5473
   Biowin2 (Non-Linear Model)     :   0.1445
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6400  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7491  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2037
   Biowin6 (MITI Non-Linear Model):   0.0095
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0880
 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):  1.75E-012 Pa (1.31E-014 mm Hg)
  Log Koa (Koawin est  ): 23.512
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.72E+006 
       Octanol/air (Koa) model:  7.98E+010 
   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 = 253.4995 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.506 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 = 0.500 (BCF = 3.162)
       log Kow used: -1.02 (estimated)

 Volatilization from Water:
    Henry LC:  7.18E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.432E+023  hours   (5.966E+021 days)
    Half-Life from Model Lake : 1.562E+024  hours   (6.508E+022 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.26e-011       1.01         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

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