ChemSpider 2D Image | Regadenoson | C15H18N8O5

Regadenoson

  • Molecular FormulaC15H18N8O5
  • Average mass390.354 Da
  • Monoisotopic mass390.140015 Da
  • ChemSpider ID189859
  • defined stereocentres - 4 of 4 defined stereocentres


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

2-[4-(Methylcarbamoyl)-1H-pyrazol-1-yl]adenosin [German] [ACD/IUPAC Name]
2-[4-(Methylcarbamoyl)-1H-pyrazol-1-yl]adenosine [ACD/IUPAC Name]
2-[4-(Méthylcarbamoyl)-1H-pyrazol-1-yl]adénosine [French] [ACD/IUPAC Name]
313348-27-5 [RN]
7AXV542LZ4
8488
Adenosine, 2-[4-[(methylamino)carbonyl]-1H-pyrazol-1-yl]- [ACD/Index Name]
Regadenoson anhydrous
(1-(9-(3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl)-6-aminopurin-2-yl)pyrazol-4-yl)-N-methylcarboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CVT-3146 [DBID]
CVT 3146 [DBID]
  • Miscellaneous
    • Safety:

      C01EB21 Wikidata Q7307897
    • Bio Activity:

      Adenosine Receptor MedChem Express HY-A0168
      GPCR/G protein; MedChem Express HY-A0168
      Regadenoson is an A2A adenosine receptor agonist that is a coronary vasodilator that is commonly used in pharmacologic stress testing.;Target: A2A adenosine receptorRegadenoson produces hyperemia quickly and maintains it for a duration that is useful for radionuclide myocardial perfusion imaging. The selective nature of the drug makes it preferable to other stress agents such as adenosine, which are less selective and therefore cause more side-effects.Regadenoson has a 2 to 3 minute biological half-life.[1] MedChem Express HY-A0168

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

Density: 2.0±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.896
Molar Refractivity: 91.2±0.5 cm3
#H bond acceptors: 13
#H bond donors: 6
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: -3.09
ACD/LogD (pH 5.5): -1.82
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.43
ACD/LogD (pH 7.4): -1.82
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.43
Polar Surface Area: 186 Å2
Polarizability: 36.1±0.5 10-24cm3
Surface Tension: 100.8±7.0 dyne/cm
Molar Volume: 196.6±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) =  -2.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  744.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  326.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.47E-023  (Modified Grain method)
    Subcooled liquid VP: 8.91E-020 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):  5.563e+004
       log Kow used: -2.94 (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 :   2.50E-034  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.204E-028 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.94  (KowWin est)
  Log Kaw used:  -31.991  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  29.051
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6669
   Biowin2 (Non-Linear Model)     :   0.1387
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6186  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7602  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1289
   Biowin6 (MITI Non-Linear Model):   0.0028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0506
 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):  1.19E-017 Pa (8.91E-020 mm Hg)
  Log Koa (Koawin est  ): 29.051
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.53E+011 
       Octanol/air (Koa) model:  2.76E+016 
   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 = 277.2387 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.778 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: -2.94 (estimated)

 Volatilization from Water:
    Henry LC:  2.5E-034 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.627E+030  hours   (1.928E+029 days)
    Half-Life from Model Lake : 5.048E+031  hours   (2.103E+030 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       9.46e-014       0.926        1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr




                    

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