ChemSpider 2D Image | 3-Methyladenine | C6H7N5

3-Methyladenine

  • Molecular FormulaC6H7N5
  • Average mass149.153 Da
  • Monoisotopic mass149.070145 Da
  • ChemSpider ID1610

More details:






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

3-Methyladenine
225-908-6 [EINECS]
3H-Purin-6-amine, 3-methyl- [ACD/Index Name]
3-MA
3-methyl-3H-adenine
3-Methyl-3H-purin-6-amin [German] [ACD/IUPAC Name]
3-Methyl-3H-purin-6-amine [ACD/IUPAC Name]
3-Méthyl-3H-purin-6-amine [French] [ACD/IUPAC Name]
5142-23-4 [RN]
More...

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

AB-323/25048539 [DBID]
Bio1_000422 [DBID]
Bio1_000911 [DBID]
Bio1_001400 [DBID]
BRN 0146087 [DBID]
C00913 [DBID]
CCRIS 4693 [DBID]
CHEBI:1590 [DBID]
CHEBI:38635 [DBID]
e2 [DBID]
More...
  • References
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-29280]
      White to off-white powder Chemodex M0203
    • Safety:

      20/21/22 Novochemy [NC-29280]
      20/21/36/37/39 Novochemy [NC-29280]
      GHS07; GHS09 Novochemy [NC-29280]
      H332; H403 Novochemy [NC-29280]
      P309+P311; P211; P242 Novochemy [NC-29280]
      R52/53 Novochemy [NC-29280]
      TBC SynQuest 3H30-1-HX
      Warning Novochemy [NC-29280]
    • Target Organs:

      PI3K inhibitor TargetMol T1879
    • Chemical Class:

      A methyladenine that is adenine substituted with a methyl group at position N-3. ChEBI CHEBI:38635
    • Bio Activity:

      Biochemicals & small molecules/Antagonists & inhibitors Hello Bio [HB2267]
      Class III PI 3-kinase inhibitor; also inhibits autophagy Tocris Bioscience 3977
      Enzymes Tocris Bioscience 3977
      Enzymes/Kinase/PI-3K Hello Bio [HB2267]
      Inhibitor of class III phosphatidylinositol 3-kinase (PI 3-kinase); also inhibits the autophagic sequestration of cell proteins in rat hepatocytes. Blocks apoptosis in cerebellar granule cells (CGCs) following serum and potassium deprivation. Tocris Bioscience 3977
      Inhibitor of class III phosphatidylinositol 3-kinase (PI 3-kinase); also inhibits the autophagic sequestration of cell proteins in rat hepatocytes. Blocks apoptosis in cerebellar granule cells (CGCs) following serum and potassium deprivation. Tocris Bioscience 3977
      Kinases Tocris Bioscience 3977
      Phosphoinositide 3-kinase (PI-3K) inhibitor. Inhibits autophagy, modulates endosomal membrane trafficking and stimulates adipocyte PKA-dependent lipolysis. May potentiate the action of anticancer drugs. Hello Bio [HB2267]
      PI 3-Kinase Tocris Bioscience 3977
      PI3K MedChem Express HY-19312
      PI3K TargetMol T1879
      PI-3K inhibitor Hello Bio [HB2267]
      PI3K/Akt/mTOR Signaling TargetMol T1879
      PI3K/Akt/mTOR; MedChem Express HY-19312
  • Gas Chromatography

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

Density: 1.6±0.1 g/cm3
Boiling Point: 240.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.7±3.0 kJ/mol
Flash Point: 99.0±30.1 °C
Index of Refraction: 1.807
Molar Refractivity: 39.9±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -2.36
ACD/LogD (pH 5.5): -1.77
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.88
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 7.55
Polar Surface Area: 66 Å2
Polarizability: 15.8±0.5 10-24cm3
Surface Tension: 71.0±7.0 dyne/cm
Molar Volume: 92.8±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) =  -1.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  280.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  105.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000893  (Modified Grain method)
    Subcooled liquid VP: 0.00551 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):  1e+006
       log Kow used: -1.55 (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:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.49E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.753E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.55  (KowWin est)
  Log Kaw used:  -7.736  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.186
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8304
   Biowin2 (Non-Linear Model)     :   0.8809
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8940  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6758  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3270
   Biowin6 (MITI Non-Linear Model):   0.0908
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0127
 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):  0.735 Pa (0.00551 mm Hg)
  Log Koa (Koawin est  ): 6.186
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.08E-006 
       Octanol/air (Koa) model:  3.77E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000147 
       Mackay model           :  0.000327 
       Octanol/air (Koa) model:  3.01E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 131.3084 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.977 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.000237 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  867.5
      Log Koc:  2.938 

 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: -1.55 (estimated)

 Volatilization from Water:
    Henry LC:  4.49E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.593E+006  hours   (6.636E+004 days)
    Half-Life from Model Lake : 1.737E+007  hours   (7.239E+005 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       0.0102          1.93         1000       
   Water     39.3            360          1000       
   Soil      60.6            720          1000       
   Sediment  0.0719          3.24e+003    0          
     Persistence Time: 565 hr




                    

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