ChemSpider 2D Image | Thioinosinic acid | C10H13N4O7PS

Thioinosinic acid

  • Molecular FormulaC10H13N4O7PS
  • Average mass364.272 Da
  • Monoisotopic mass364.024261 Da
  • ChemSpider ID2298861
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

53-83-8 [RN]
6-Thioinosinic acid
9-(5-O-Phosphono-β-D-ribofuranosyl)-1,9-dihydro-6H-purin-6-thion [German] [ACD/IUPAC Name]
9-(5-O-Phosphono-β-D-ribofuranosyl)-1,9-dihydro-6H-purine-6-thione [ACD/IUPAC Name]
9-(5-O-Phosphono-β-D-ribofuranosyl)-1,9-dihydro-6H-purine-6-thione [French] [ACD/IUPAC Name]
9H-Purine-6-thiol, 9-(5-O-phosphono-β-D-ribofuranosyl)- [ACD/Index Name]
Thioinosinic acid
((2R,3S,4R,5R)-3,4-Dihydroxy-5-(6-mercapto-9H-purin-9-yl)tetrahydrofuran-2-yl)methyl dihydrogen phosphate
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-thioxo-3H-purin-9-yl)tetrahydrofuran-2-yl]methyl dihydrogenphosphate
{[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-sulfanyl-9H-purin-9-yl)oxolan-2-yl]methoxy}phosphonic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

76CK4YA5ZP [DBID]
C04646 [DBID]
NSC 520722 [DBID]
UNII:76CK4YA5ZP [DBID]
UNII-76CK4YA5ZP [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: 766.4±70.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.7 mmHg at 25°C
    Enthalpy of Vaporization: 117.1±3.0 kJ/mol
    Flash Point: 417.3±35.7 °C
    Index of Refraction: 1.903
    Molar Refractivity: 75.3±0.5 cm3
    #H bond acceptors: 11
    #H bond donors: 4
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: -0.52
    ACD/LogD (pH 5.5): -5.29
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -6.37
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 209 Å2
    Polarizability: 29.9±0.5 10-24cm3
    Surface Tension: 122.3±7.0 dyne/cm
    Molar Volume: 161.5±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) =  -0.35
    
     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):  496.7
           log Kow used: -0.35 (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:
           Imidazoles
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   6.45E-029  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.988E-014 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -0.35  (KowWin est)
      Log Kaw used:  -26.579  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  26.229
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.3105
       Biowin2 (Non-Linear Model)     :   0.0051
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.5705  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.4630  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.0857
       Biowin6 (MITI Non-Linear Model):   0.0006
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.6944
     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  ): 26.229
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  257 
           Octanol/air (Koa) model:  4.16E+013 
       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 = 146.8317 E-12 cm3/molecule-sec
          Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.874 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: -0.35 (estimated)
    
     Volatilization from Water:
        Henry LC:  6.45E-029 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.732E+025  hours   (7.219E+023 days)
        Half-Life from Model Lake :  1.89E+026  hours   (7.875E+024 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       8.91e-018       1.75         1000       
       Water     46.2            900          1000       
       Soil      53.8            1.8e+003     1000       
       Sediment  0.089           8.1e+003     0          
         Persistence Time: 977 hr
    
    
    
    
                        

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