ChemSpider 2D Image | N-[(1R)-2,3-Dihydro-1H-inden-1-yl]adenosine | C19H21N5O4

N-[(1R)-2,3-Dihydro-1H-inden-1-yl]adenosine

  • Molecular FormulaC19H21N5O4
  • Average mass383.401 Da
  • Monoisotopic mass383.159363 Da
  • ChemSpider ID18550544

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

96392-15-3 [RN]
Adenosine, N-[(1R)-2,3-dihydro-1H-inden-1-yl]- [ACD/Index Name]
N-[(1R)-2,3-Dihydro-1H-inden-1-yl]adenosin [German] [ACD/IUPAC Name]
N-[(1R)-2,3-Dihydro-1H-inden-1-yl]adenosine [ACD/IUPAC Name]
N-[(1R)-2,3-Dihydro-1H-indén-1-yl]adénosine [French] [ACD/IUPAC Name]
(2R,3R,4S,5R)-2-(6-(((R)-2,3-dihydro-1H-inden-1-yl)amino)-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol
(2R,3R,4S,5R)-2-(6-{[(1R)-2,3-dihydro-1H-inden-1-yl]amino}-9H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
(2R,3R,4S,5R)-2-[6-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
(2R,3R,4S,5R)-2-{6-[(1R)-2,3-dihydro-1H-inden-1-ylamino]purin-9-yl}-5-(hydroxymethyl)oxolane-3,4-diol
(R)-N-(2,3-Dihydro-1H-indenyl)adenosine
More...

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

PD 117519 [DBID]
PD-117519 [DBID]
  • Miscellaneous

    • Bio Activity:

      Adenosine Receptor MedChem Express HY-100032
      GPCR/G protein; MedChem Express HY-100032
      PD 117519 is an adenosine agonist.;Target: Adenosine ReceptorPD 117519 is an adenosine agonist which has shown oral antihypertensive activity in pharmacological animal models. MedChem Express HY-100032

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

Density: 1.7±0.1 g/cm3
Boiling Point: 723.3±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 110.9±3.0 kJ/mol
Flash Point: 391.2±35.7 °C
Index of Refraction: 1.821
Molar Refractivity: 97.5±0.5 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.65
ACD/LogD (pH 5.5): 1.21
ACD/BCF (pH 5.5): 4.90
ACD/KOC (pH 5.5): 108.47
ACD/LogD (pH 7.4): 1.21
ACD/BCF (pH 7.4): 4.93
ACD/KOC (pH 7.4): 109.01
Polar Surface Area: 126 Å2
Polarizability: 38.6±0.5 10-24cm3
Surface Tension: 77.3±7.0 dyne/cm
Molar Volume: 223.7±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) =  1.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  637.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  276.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.67E-019  (Modified Grain method)
    Subcooled liquid VP: 4.6E-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):  233.8
       log Kow used: 1.43 (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 :   1.27E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.655E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.43  (KowWin est)
  Log Kaw used:  -21.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.715
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5148
   Biowin2 (Non-Linear Model)     :   0.0210
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6133  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4963  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0015
   Biowin6 (MITI Non-Linear Model):   0.0029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1018
 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):  6.13E-014 Pa (4.6E-016 mm Hg)
  Log Koa (Koawin est  ): 22.715
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.89E+007 
       Octanol/air (Koa) model:  1.27E+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 = 260.0365 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.615 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    :  34.22
      Log Koc:  1.534 

 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 = -0.250 (BCF = 0.562)
       log Kow used: 1.43 (estimated)

 Volatilization from Water:
    Henry LC:  1.27E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.027E+019  hours   (3.761E+018 days)
    Half-Life from Model Lake : 9.848E+020  hours   (4.103E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       5.65e-007       0.987        1000       
   Water     34.2            900          1000       
   Soil      65.7            1.8e+003     1000       
   Sediment  0.0834          8.1e+003     0          
     Persistence Time: 1.16e+003 hr

Click to predict properties on the Chemicalize site


Advertisement