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Search term: VULPIDXRASQDGN (Found by InChIKey (skeleton match))

ChemSpider 2D Image | 9-(2-C-Methyl-β-D-ribofuranosyl)-9H-purin-2-amine | C11H15N5O4

9-(2-C-Methyl-β-D-ribofuranosyl)-9H-purin-2-amine

  • Molecular FormulaC11H15N5O4
  • Average mass281.268 Da
  • Monoisotopic mass281.112396 Da
  • ChemSpider ID2279136
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

690269-87-5 [RN]
9-(2-C-Methyl-β-D-ribofuranosyl)-9H-purin-2-amine
9-(2-C-Methyl-β-D-ribofuranosyl)-9H-purin-2-amin [German] [ACD/IUPAC Name]
9-(2-C-Methyl-β-D-ribofuranosyl)-9H-purin-2-amine [ACD/IUPAC Name]
9-(2-C-Méthyl-β-D-ribofuranosyl)-9H-purin-2-amine [French] [ACD/IUPAC Name]
9H-Purin-2-amine, 9-(2-C-methyl-β-D-ribofuranosyl)- [ACD/Index Name]
(2R,3R,4R,5R)-2-(2-amino-9H-purin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
(2R,3R,4R,5R)-2-(2-amino-9H-purin-9-yl)-5-(hydroxymethyl)-3-methyltetrahydrofuran-3,4-diol
2-AMino-9-(2-C-Methyl-?-D-ribofuranosyl)-9H-purine
CHEMBL306299
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS211347 [DBID]
AIDS-211347 [DBID]

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

    Density: 1.9±0.1 g/cm3
    Boiling Point: 674.6±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 104.1±3.0 kJ/mol
    Flash Point: 361.8±34.3 °C
    Index of Refraction: 1.823
    Molar Refractivity: 64.9±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 5
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 0.17
    ACD/LogD (pH 5.5): -0.49
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 12.78
    ACD/LogD (pH 7.4): -0.48
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 13.00
    Polar Surface Area: 140 Å2
    Polarizability: 25.7±0.5 10-24cm3
    Surface Tension: 90.5±7.0 dyne/cm
    Molar Volume: 148.8±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) =  -1.08
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  537.39  (Adapted Stein & Brown method)
        Melting Pt (deg C):  230.07  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  6.96E-015  (Modified Grain method)
        Subcooled liquid VP: 1.11E-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):  6436
           log Kow used: -1.08 (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 :   5.24E-019  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  4.002E-019 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -1.08  (KowWin est)
      Log Kaw used:  -16.669  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  15.589
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.1661
       Biowin2 (Non-Linear Model)     :   0.0030
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.5418  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.4293  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2126
       Biowin6 (MITI Non-Linear Model):   0.0145
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.1062
     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):  1.48E-010 Pa (1.11E-012 mm Hg)
      Log Koa (Koawin est  ): 15.589
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  2.03E+004 
           Octanol/air (Koa) model:  953 
       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 = 265.5076 E-12 cm3/molecule-sec
          Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    29.005 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: -1.08 (estimated)
    
     Volatilization from Water:
        Henry LC:  5.24E-019 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.874E+015  hours   (7.808E+013 days)
        Half-Life from Model Lake : 2.044E+016  hours   (8.518E+014 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       8.9e-006        0.967        1000       
       Water     46.4            900          1000       
       Soil      53.5            1.8e+003     1000       
       Sediment  0.0891          8.1e+003     0          
         Persistence Time: 973 hr
    
    
    
    
                        

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