ChemSpider 2D Image | (2S,3S,4R,5R)-5-{6-Amino-2-[2-(1H-indol-3-yl)ethoxy]-9H-purin-9-yl}-N-ethyl-3,4-dihydroxytetrahydro-2-furancarboxamide | C22H25N7O5

(2S,3S,4R,5R)-5-{6-Amino-2-[2-(1H-indol-3-yl)ethoxy]-9H-purin-9-yl}-N-ethyl-3,4-dihydroxytetrahydro-2-furancarboxamide

  • Molecular FormulaC22H25N7O5
  • Average mass467.478 Da
  • Monoisotopic mass467.191711 Da
  • ChemSpider ID17331980

  • 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-2-[2-(1H-indol-3-yl)ethoxy]-9H-purin-9-yl}-N-ethyl-3,4-dihydroxytetrahydro-2-furancarboxamid [German] [ACD/IUPAC Name]
(2S,3S,4R,5R)-5-{6-Amino-2-[2-(1H-indol-3-yl)ethoxy]-9H-purin-9-yl}-N-ethyl-3,4-dihydroxytetrahydro-2-furancarboxamide [ACD/IUPAC Name]
(2S,3S,4R,5R)-5-{6-Amino-2-[2-(1H-indol-3-yl)éthoxy]-9H-purin-9-yl}-N-éthyl-3,4-dihydroxytétrahydro-2-furanecarboxamide [French] [ACD/IUPAC Name]
(2S,3S,4R,5R)-5-{6-amino-2-[2-(1H-indol-3-yl)ethoxy]-9H-purin-9-yl}-N-ethyl-3,4-dihydroxytetrahydrofuran-2-carboxamide (non-preferred name)
(2R,3S,4S,5R)-6-amino-5-ethylcarboxyamide-2-(3"-indolyl)-ethyloxy)-purin-9-yl)-tetrahydrofuran
(2S,3S,4R,5R)-5-(2-(2-(1H-indol-3-yl)ethoxy)-6-amino-9H-purin-9-yl)-N-ethyl-3,4-dihydroxy-tetrahydrofuran-2-carboxamide
CHEMBL223845

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: 1.784
Molar Refractivity: 117.5±0.5 cm3
#H bond acceptors: 12
#H bond donors: 6
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 0.41
ACD/LogD (pH 5.5): 0.51
ACD/BCF (pH 5.5): 1.43
ACD/KOC (pH 5.5): 44.87
ACD/LogD (pH 7.4): 0.51
ACD/BCF (pH 7.4): 1.44
ACD/KOC (pH 7.4): 45.10
Polar Surface Area: 173 Å2
Polarizability: 46.6±0.5 10-24cm3
Surface Tension: 74.0±7.0 dyne/cm
Molar Volume: 278.8±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) =  2.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  815.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.91E-025  (Modified Grain method)
    Subcooled liquid VP: 2E-021 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):  1.147
       log Kow used: 2.22 (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 :   6.83E-032  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.097E-025 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.22  (KowWin est)
  Log Kaw used:  -29.554  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  31.774
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6581
   Biowin2 (Non-Linear Model)     :   0.2290
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1552  (months      )
   Biowin4 (Primary Survey Model) :   3.5281  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0481
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3875
 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):  2.67E-019 Pa (2E-021 mm Hg)
  Log Koa (Koawin est  ): 31.774
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.12E+013 
       Octanol/air (Koa) model:  1.46E+019 
   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 = 263.7763 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.196 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    :  37.26
      Log Koc:  1.571 

 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 = 1.007 (BCF = 10.15)
       log Kow used: 2.22 (estimated)

 Volatilization from Water:
    Henry LC:  6.83E-032 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.853E+028  hours   (7.723E+026 days)
    Half-Life from Model Lake : 2.022E+029  hours   (8.425E+027 days)

 Removal In Wastewater Treatment:
    Total removal:               2.51  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.41  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       6.23e-010       0.973        1000       
   Water     18.8            1.44e+003    1000       
   Soil      81.1            2.88e+003    1000       
   Sediment  0.1             1.3e+004     0          
     Persistence Time: 2.11e+003 hr

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