ChemSpider 2D Image | Tiazofurin | C9H12N2O5S

Tiazofurin

  • Molecular FormulaC9H12N2O5S
  • Average mass260.267 Da
  • Monoisotopic mass260.046692 Da
  • ChemSpider ID403014
  • defined stereocentres - 4 of 4 defined stereocentres


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

(1R)-1,4-Anhydro-1-(4-carbamoyl-1,3-thiazol-2-yl)-D-ribitol [ACD/IUPAC Name]
(1R)-1,4-Anhydro-1-(4-carbamoyl-1,3-thiazol-2-yl)-D-ribitol [German] [ACD/IUPAC Name]
(1R)-1,4-Anhydro-1-(4-carbamoyl-1,3-thiazol-2-yl)-D-ribitol [French] [ACD/IUPAC Name]
2-b-D-Ribofuranosyl-4-thiazolecarboxamide
2-β-D-Ribofuranosyl-4-thiazolecarboxamide
2-β-D-Ribofuranosylthiazole-4-carboxamide
4-Thiazolecarboxamide, 2-β-D-ribofuranosyl-
5220
60084-10-8 [RN]
D-Ribitol, 1-C-[4-(aminocarbonyl)-2-thiazolyl]-1,4-anhydro-, (1R)- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CI 909 [DBID]
AIDS014479 [DBID]
AIDS-014479 [DBID]
BRN 1084555 [DBID]
CI-909 [DBID]
Cpd-5825 [DBID]
ICN-4221 [DBID]
NSC 286193 [DBID]
NSC286193 [DBID]
NSC-286193 [DBID]
  • Miscellaneous
    • Chemical Class:

      A <element>C</element>-glycosyl compound that is 1,3-thiazole-4-carboxamide in which the hydrogen at position 2 has been replaced by a <stereo>beta</stereo>-<stereo>D</stereo>-ribofuranosyl group. It is metabolised to thiazole-4-carboxamide adenine dinucleotide (TAD), a selective inhibitor of inosine monophosphate dehydrogenase (IMP dehydrogenase). ChEBI CHEBI:90239

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

Density: 1.6±0.1 g/cm3
Boiling Point: 641.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 99.5±3.0 kJ/mol
Flash Point: 341.6±31.5 °C
Index of Refraction: 1.675
Molar Refractivity: 59.3±0.3 cm3
#H bond acceptors: 7
#H bond donors: 5
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: -1.13
ACD/LogD (pH 5.5): -1.36
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.36
ACD/LogD (pH 7.4): -1.36
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.36
Polar Surface Area: 154 Å2
Polarizability: 23.5±0.5 10-24cm3
Surface Tension: 88.6±3.0 dyne/cm
Molar Volume: 157.9±3.0 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) =  -1.69
    Log Kow (Exper. database match) =  -1.73
       Exper. Ref:  Sangster (1994)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  498.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.19E-013  (Modified Grain method)
    Subcooled liquid VP: 2.13E-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):  3.049e+004
       log Kow used: -1.73 (expkow database)
       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:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.29E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.460E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.73  (exp database)
  Log Kaw used:  -20.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.548
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9626
   Biowin2 (Non-Linear Model)     :   0.8731
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0410  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0563  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6346
   Biowin6 (MITI Non-Linear Model):   0.3158
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4912
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.84E-009 Pa (2.13E-011 mm Hg)
  Log Koa (Koawin est  ): 18.548
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.06E+003 
       Octanol/air (Koa) model:  8.67E+005 
   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 =  41.0740 E-12 cm3/molecule-sec
      Half-Life =     0.260 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.125 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: -1.73 (expkow database)

 Volatilization from Water:
    Henry LC:  1.29E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.322E+018  hours   (3.051E+017 days)
    Half-Life from Model Lake : 7.988E+019  hours   (3.328E+018 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       1.77e-010       6.25         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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