ChemSpider 2D Image | N(6)-Methyladenosine | C11H15N5O4

N(6)-Methyladenosine

  • Molecular FormulaC11H15N5O4
  • Average mass281.268 Da
  • Monoisotopic mass281.112396 Da
  • ChemSpider ID92307

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

N(6)-Methyladenosine
(-)-6-(Methylamino)purine riboside
60209-41-8 [RN]
Adenosine, N-methyl- [ACD/Index Name]
CLE6G00625
N6-Methyladenosine
N-Methyladenosin [German] [ACD/IUPAC Name]
N-methyl-adenosine
N-Methyladenosine [ACD/IUPAC Name]
N-Méthyladénosine [French] [ACD/IUPAC Name]
More...

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

CHEBI:21891 [DBID]
42872 [DBID]
60209-41-8,1867-73-8 [DBID]
AIDS021033 [DBID]
AIDS-021033 [DBID]
NSC 29409 [DBID]
NSC 620336 [DBID]
NSC627045 [DBID]
Prestwick_343 [DBID]
Prestwick0_000338 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Chemical Class:

      A methyladenosine compound with one methyl group attached to N(6) of the adenine nucleobase. ChEBI CHEBI:21891
      A methyladenosine compound with one methyl group attached to N<smallsup>6</smallsup> of the adenine nucleobase. ChEBI CHEBI:21891

    • Bio Activity:

      N6-Methyladenosine is an abundant nucleoside in cellular mRNA that undergoes demethylation under physiological conditions by fat mass and obesity-associated protein(FTO). MedChem Express
      N6-Methyladenosine is an abundant nucleoside in cellular mRNA that undergoes demethylation under physiological conditions by fat mass and obesity-associated protein(FTO).; IC50 value:; Target:; N6-methyladenosine (m6A) is the most prevalent internal (non-cap) modification present in the messenger RNA of all higher eukaryotes. MedChem Express HY-N0086
      N6-Methyladenosine is an abundant nucleoside in cellular mRNA that undergoes demethylation under physiological conditions by fat mass and obesity-associated protein(FTO).;IC50 value:;Target:N6-methyladenosine (m6A) is the most prevalent internal (non-cap) modification present in the messenger RNA of all higher eukaryotes. The recent discovery of two m(6)A demethylases in mammalian cells highlighted the importance of m(6)A in basic biological functions and disease. Here we show that m(6)A is selectively recognized by the human YTH domain family 2 (YTHDF2) 'reader' protein to regulate mRNA degradation. MedChem Express HY-N0086
      Others MedChem Express HY-N0086

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

Density: 1.9±0.1 g/cm3
Boiling Point: 649.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 100.6±3.0 kJ/mol
Flash Point: 346.3±34.3 °C
Index of Refraction: 1.814
Molar Refractivity: 65.5±0.5 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.50
ACD/LogD (pH 5.5): -0.35
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 13.89
ACD/LogD (pH 7.4): -0.26
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 17.12
Polar Surface Area: 126 Å2
Polarizability: 26.0±0.5 10-24cm3
Surface Tension: 82.8±7.0 dyne/cm
Molar Volume: 151.3±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) =  -0.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  528.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.61E-014  (Modified Grain method)
    Subcooled liquid VP: 2.28E-012 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):  3963
       log Kow used: -0.83 (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 :   2.44E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.504E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.83  (KowWin est)
  Log Kaw used:  -20.001  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.171
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5087
   Biowin2 (Non-Linear Model)     :   0.0489
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9139  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7122  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3186
   Biowin6 (MITI Non-Linear Model):   0.0231
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6127
 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):  3.04E-010 Pa (2.28E-012 mm Hg)
  Log Koa (Koawin est  ): 19.171
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.87E+003 
       Octanol/air (Koa) model:  3.64E+006 
   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 = 239.6286 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.536 Hrs
   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: -0.83 (estimated)

 Volatilization from Water:
    Henry LC:  2.44E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.024E+018  hours   (1.677E+017 days)
    Half-Life from Model Lake :  4.39E+019  hours   (1.829E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       3.33e-009       1.07         1000       
   Water     38.9            360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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