ChemSpider 2D Image | 2'-O-methyladenosine 5'-monophosphate | C11H16N5O7P

2'-O-methyladenosine 5'-monophosphate

  • Molecular FormulaC11H16N5O7P
  • Average mass361.248 Da
  • Monoisotopic mass361.078735 Da
  • ChemSpider ID141944
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

2'-O-Methyladenosin5'-(dihydrogenphosphat) [German] [ACD/IUPAC Name]
2'-O-Methyladenosine 5'-(dihydrogen phosphate) [ACD/IUPAC Name]
2'-O-methyladenosine 5'-monophosphate
2'-O-Méthyladénosine-5'-(dihydrogène phosphate) [French] [ACD/IUPAC Name]
Adenosine, 2'-O-methyl-, 5'-(dihydrogen phosphate) [ACD/Index Name]
((2R,3R,4R,5R)-5-(6-Amino-9H-purin-9-yl)-3-hydroxy-4-methoxytetrahydrofuran-2-yl)methyl dihydrogen phosphate
24121-00-4 [RN]
28516-86-1 [RN]
2'-O-methyl-AMP
CHEBI:40460
More...
  • Miscellaneous
    • Chemical Class:

      A adenosine 5'-phosphate that is the 2'-<element>O</element>-methyl derivative of adenosine 5'-monophosphate. ChEBI CHEBI:40460

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

Density: 2.1±0.1 g/cm3
Boiling Point: 746.4±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 114.2±3.0 kJ/mol
Flash Point: 405.2±35.7 °C
Index of Refraction: 1.807
Molar Refractivity: 74.9±0.5 cm3
#H bond acceptors: 12
#H bond donors: 5
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: -0.52
ACD/LogD (pH 5.5): -5.09
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.10
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 185 Å2
Polarizability: 29.7±0.5 10-24cm3
Surface Tension: 107.3±7.0 dyne/cm
Molar Volume: 174.1±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) =  -0.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.06E-011  (Modified Grain method)
    Subcooled liquid VP: 8.76E-011 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):  699.3
       log Kow used: -0.50 (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 :   3.22E-032  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.400E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.50  (KowWin est)
  Log Kaw used:  -29.881  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  29.381
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1942
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4085  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3281  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2402
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0899
 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):  1.17E-008 Pa (8.76E-011 mm Hg)
  Log Koa (Koawin est  ): 29.381
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  257 
       Octanol/air (Koa) model:  5.9E+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 = 263.6073 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.214 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: -0.50 (estimated)

 Volatilization from Water:
    Henry LC:  3.22E-032 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.456E+028  hours   (1.44E+027 days)
    Half-Life from Model Lake :  3.77E+029  hours   (1.571E+028 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       4.45e-021       0.974        1000       
   Water     46.2            900          1000       
   Soil      53.7            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 975 hr




                    

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