ChemSpider 2D Image | 5-(Methylsulfonyl)-3-(beta-D-ribofuranosyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-amine | C10H14N6O6S

5-(Methylsulfonyl)-3-(β-D-ribofuranosyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-amine

  • Molecular FormulaC10H14N6O6S
  • Average mass346.320 Da
  • Monoisotopic mass346.069550 Da
  • ChemSpider ID90927

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

3H-1,2,3-Triazolo[4,5-d]pyrimidin-7-amine, 5-(methylsulfonyl)-3-β-D-ribofuranosyl-
3H-1,2,3-Triazolo[4,5-d]pyrimidin-7-amine, 5-(methylsulfonyl)-3-β-D-ribofuranosyl- [ACD/Index Name]
5-(Methylsulfonyl)-3-(β-D-ribofuranosyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-amin [German] [ACD/IUPAC Name]
5-(Methylsulfonyl)-3-(β-D-ribofuranosyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-amine [ACD/IUPAC Name]
5-(Méthylsulfonyl)-3-(β-D-ribofuranosyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-amine [French] [ACD/IUPAC Name]
(2R,3R,4S,5R)-2-(7-Amino-5-(methylsulfonyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol
3H-1,2,3-Triazolo(4,5-d)pyrimidin-7-amine, 5-(methylsulfonyl)-3-β-D-ribofuranosyl-
86480-37-7 [RN]

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

NSC 337235 [DBID]

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

Density: 2.3±0.1 g/cm3
Boiling Point: 830.7±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 126.5±3.0 kJ/mol
Flash Point: 456.2±37.1 °C
Index of Refraction: 1.932
Molar Refractivity: 72.6±0.5 cm3
#H bond acceptors: 12
#H bond donors: 5
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 2
ACD/LogP: -0.90
ACD/LogD (pH 5.5): -1.49
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.67
ACD/LogD (pH 7.4): -1.49
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.67
Polar Surface Area: 195 Å2
Polarizability: 28.8±0.5 10-24cm3
Surface Tension: 122.1±7.0 dyne/cm
Molar Volume: 152.3±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) =  -2.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  595.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.49E-017  (Modified Grain method)
    Subcooled liquid VP: 1.2E-014 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):  3.274e+004
       log Kow used: -2.35 (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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.01E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.857E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.35  (KowWin est)
  Log Kaw used:  -22.785  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.435
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4778
   Biowin2 (Non-Linear Model)     :   0.0200
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7701  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6183  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1086
   Biowin6 (MITI Non-Linear Model):   0.0028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8035
 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):  1.6E-012 Pa (1.2E-014 mm Hg)
  Log Koa (Koawin est  ): 20.435
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.88E+006 
       Octanol/air (Koa) model:  6.68E+007 
   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 =  41.4579 E-12 cm3/molecule-sec
      Half-Life =     0.258 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.096 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: -2.35 (estimated)

 Volatilization from Water:
    Henry LC:  4.01E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.717E+021  hours   (1.132E+020 days)
    Half-Life from Model Lake : 2.964E+022  hours   (1.235E+021 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       1.23e-009       6.19         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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