ChemSpider 2D Image | 7-Methyl-6-thioguanosine | C11H15N5O4S

7-Methyl-6-thioguanosine

  • Molecular FormulaC11H15N5O4S
  • Average mass313.333 Da
  • Monoisotopic mass313.084473 Da
  • ChemSpider ID4591879
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

2-Amino-7-methyl-9-(β-D-ribofuranosyl)-7H-purin-9-ium-6-thiolat [German] [ACD/IUPAC Name]
2-Amino-7-methyl-9-(β-D-ribofuranosyl)-7H-purin-9-ium-6-thiolate [ACD/IUPAC Name]
2-Amino-7-méthyl-9-(β-D-ribofuranosyl)-7H-purin-9-ium-6-thiolate [French] [ACD/IUPAC Name]
55727-10-1 [RN]
6-Mercapto-7-methylguanosine
7H-Purinium, 2-amino-6-mercapto-7-methyl-9-β-D-ribofuranosyl-, inner salt [ACD/Index Name]
7-Methyl-6-thioguanosine
2-amino-6,9-dihydro-7-methyl-9-?-D-ribofuranosyl-6-thioxo-1H-purinium, inner salt
2-amino-6,9-dihydro-7-methyl-9-β-D-ribofuranosyl-6-thioxo-1H-purinium, inner salt
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methylpurin-9-ium-6-thiolate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

5F1954X1MN [DBID]
UNII:5F1954X1MN [DBID]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 2
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 131 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -0.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  586.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.54E-017  (Modified Grain method)
    Subcooled liquid VP: 2.58E-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):  892.4
       log Kow used: -0.29 (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
       Phenols
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.18E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.945E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.29  (KowWin est)
  Log Kaw used:  -14.886  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.596
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4935
   Biowin2 (Non-Linear Model)     :   0.0316
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8430  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6659  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2150
   Biowin6 (MITI Non-Linear Model):   0.0082
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7081
 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):  3.44E-012 Pa (2.58E-014 mm Hg)
  Log Koa (Koawin est  ): 14.596
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.72E+005 
       Octanol/air (Koa) model:  96.8 
   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 = 238.4999 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.538 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: -0.29 (estimated)

 Volatilization from Water:
    Henry LC:  3.18E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.259E+013  hours   (1.358E+012 days)
    Half-Life from Model Lake : 3.555E+014  hours   (1.481E+013 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       0.0331          1.08         1000       
   Water     40.6            360          1000       
   Soil      59.3            720          1000       
   Sediment  0.0747          3.24e+003    0          
     Persistence Time: 506 hr




                    

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