ChemSpider 2D Image | SDZ WAG 994 | C17H25N5O4

SDZ WAG 994

  • Molecular FormulaC17H25N5O4
  • Average mass363.411 Da
  • Monoisotopic mass363.190643 Da
  • ChemSpider ID144062
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

130714-47-5 [RN]
Adenosine, N-cyclohexyl-2'-O-methyl- [ACD/Index Name]
N-Cyclohexyl-2'-O-methyladenosin [German] [ACD/IUPAC Name]
N-Cyclohexyl-2'-O-methyladenosine [ACD/IUPAC Name]
N-Cyclohexyl-2'-O-méthyladénosine [French] [ACD/IUPAC Name]
SDZ WAG 994
Sdz-wag-994
(2R,3R,4R,5R)-5-(6-(cyclohexylamino)-9H-purin-9-yl)-2-(hydroxymethyl)-4-methoxytetrahydrofuran-3-ol
(2R,3R,4R,5R)-5-(6-Cyclohexylamino-purin-9-yl)-2-hydroxymethyl-4-methoxy-tetrahydro-furan-3-ol
(2R,3R,4R,5R)-5-[6-(cyclohexylamino)-9H-purin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

567EWI9U1E [DBID]
UNII:567EWI9U1E [DBID]
UNII-567EWI9U1E [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      5 Axon Medchem 1265
      H303;H313;H317;H333;H334;H335;H373 Axon Medchem 1265
      no pictogram Axon Medchem 1265
      P101;P102;P103;P260;P262;P263;P264;P270;P280;P304;P312;P340 Axon Medchem 1265
      Warning Axon Medchem 1265
    • Bio Activity:

      7-TM Receptors Tocris Bioscience 2465
      Adenosine A1 Receptors Tocris Bioscience 2465
      Adenosine Receptors Tocris Bioscience 2465
      Potent and selective A1 adenosine receptor agonist (Ki values are 23, > 10000 and 25000 nM for A1, A2A and A2B receptors respectively). Causes a sustained fall in blood pressure and heart rate in spon taneous hypertensive rats and inhibits adenosine deaminase-stimulated lipolysis in rat adipocytes (Ki = 8 nM). Tocris Bioscience 2465
      Potent and selective A1 adenosine receptor agonist (Ki values are 23, > 10000 and 25000 nM for A1, A2A and A2B receptors respectively). Causes a sustained fall in blood pressure and heart rate in spontaneous hypertensive rats and inhibits adenosine deaminase-stimulated lipolysis in rat adipocytes (Ki = 8 nM). Tocris Bioscience 2465
      Potent, selective A1 agonist Tocris Bioscience 2465

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point: 647.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 100.3±3.0 kJ/mol
Flash Point: 345.2±34.3 °C
Index of Refraction: 1.730
Molar Refractivity: 91.2±0.5 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.44
ACD/LogD (pH 5.5): 1.64
ACD/BCF (pH 5.5): 10.42
ACD/KOC (pH 5.5): 185.37
ACD/LogD (pH 7.4): 1.65
ACD/BCF (pH 7.4): 10.59
ACD/KOC (pH 7.4): 188.49
Polar Surface Area: 115 Å2
Polarizability: 36.1±0.5 10-24cm3
Surface Tension: 64.3±7.0 dyne/cm
Molar Volume: 228.5±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) =  3.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  575.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.79E-016  (Modified Grain method)
    Subcooled liquid VP: 2.31E-013 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):  13.67
       log Kow used: 3.02 (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:
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.42E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.075E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.02  (KowWin est)
  Log Kaw used:  -20.236  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.256
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0365
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5637  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4545  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0256
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3380
 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):  3.08E-011 Pa (2.31E-013 mm Hg)
  Log Koa (Koawin est  ): 23.256
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.74E+004 
       Octanol/air (Koa) model:  4.43E+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 = 278.2983 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.672 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 = 0.972 (BCF = 9.371)
       log Kow used: 3.02 (estimated)

 Volatilization from Water:
    Henry LC:  1.42E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.86E+018  hours   (3.275E+017 days)
    Half-Life from Model Lake : 8.575E+019  hours   (3.573E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               5.86  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.74  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       6.98e-009       0.922        1000       
   Water     12.8            900          1000       
   Soil      86.9            1.8e+003     1000       
   Sediment  0.304           8.1e+003     0          
     Persistence Time: 1.78e+003 hr




                    

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