ChemSpider 2D Image | Tedizolid Phosphate | C17H16FN6O6P

Tedizolid Phosphate

  • Molecular FormulaC17H16FN6O6P
  • Average mass450.318 Da
  • Monoisotopic mass450.085297 Da
  • ChemSpider ID9651289
  • defined stereocentres - 1 of 1 defined stereocentres


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

[(5R)-3-{3-Fluor-4-[6-(2-methyl-2H-tetrazol-5-yl)-3-pyridinyl]phenyl}-2-oxo-1,3-oxazolidin-5-yl]methyldihydrogenphosphat [German] [ACD/IUPAC Name]
[(5R)-3-{3-Fluoro-4-[6-(2-methyl-2H-tetrazol-5-yl)-3-pyridinyl]phenyl}-2-oxo-1,3-oxazolidin-5-yl]methyl dihydrogen phosphate [ACD/IUPAC Name]
2-Oxazolidinone, 3-[3-fluoro-4-[6-(2-methyl-2H-tetrazol-5-yl)-3-pyridinyl]phenyl]-5-[(phosphonooxy)methyl]-, (5R)- [ACD/Index Name]
Dihydrogénophosphate de [(5R)-3-{3-fluoro-4-[6-(2-méthyl-2H-tétrazol-5-yl)-3-pyridinyl]phényl}-2-oxo-1,3-oxazolidin-5-yl]méthyle [French] [ACD/IUPAC Name]
O7DRJ6R4DW
Sivextro [Trade name]
Tedizolid Phosphate [INN] [USAN]
Torezolid phosphate
UNII:O7DRJ6R4DW
(5R)-3-[3-Fluoro-4-[6-(2-methyl-2H-tetrazol-5-yl)-3-pyridinyl]phenyl]-5-[(phosphonooxy)methyl]-2-oxazolidinone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

TR-701 FA [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Chemical Class:

      A phosphate monoester resulting from the formal condensation of equimolar amounts of phosphoric acid with the hydroxy group of tedizolid . It is a prodrug of tedizolid, used for the treatment of acut e bacterial skin infections caused by certain susceptible bacteria, including <ital>Staphylococcus aureus</ital> (including methicillin-resistant strains (MRSA) and methicillin-susceptible strains), v arious <ital>Streptococcus</ital> species, and <ital>Enterococcus faecalis</ital>. ChEBI CHEBI:83326
    • Bio Activity:

      Monoamine Oxidase MedChem Express HY-14855B
      Nueronal Signaling MedChem Express HY-14855B
      Nueronal Signaling; MedChem Express HY-14855B
      Torezolid phosphate is a novel oxazolidinone for gram-positive infections, has an IC50 of 8.7 ?M and 5.7 ?M for monoamine oxidase (MAO)-A and MAO-B, respectively.; IC50 Value: 8.7 ?M (MAO-A); 5.7 ?M (MAO-B); Target: Antibacterial; Tedizolid Phosphate is an oxazolidinone-class antibiotic. MedChem Express HY-14855B

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

Density: 1.8±0.1 g/cm3
Boiling Point: 725.6±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 111.2±3.0 kJ/mol
Flash Point: 392.6±35.7 °C
Index of Refraction: 1.739
Molar Refractivity: 103.6±0.5 cm3
#H bond acceptors: 12
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 0.69
ACD/LogD (pH 5.5): -2.95
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.88
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 163 Å2
Polarizability: 41.1±0.5 10-24cm3
Surface Tension: 78.4±7.0 dyne/cm
Molar Volume: 257.0±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) =  0.77

 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):  6.06E-011  (Modified Grain method)
    Subcooled liquid VP: 2.58E-010 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):  327.2
       log Kow used: 0.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  83895 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.89E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.097E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.77  (KowWin est)
  Log Kaw used:  -23.112  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.882
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3519
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5362  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3864  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5559
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7704
 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-008 Pa (2.58E-010 mm Hg)
  Log Koa (Koawin est  ): 23.882
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  87.2 
       Octanol/air (Koa) model:  1.87E+011 
   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 =  50.1871 E-12 cm3/molecule-sec
      Half-Life =     0.213 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.557 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    :  4280
      Log Koc:  3.631 

 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: 0.77 (estimated)

 Volatilization from Water:
    Henry LC:  1.89E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.574E+021  hours   (2.739E+020 days)
    Half-Life from Model Lake : 7.171E+022  hours   (2.988E+021 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       5.35e-015       5.11         1000       
   Water     49.7            4.32e+003    1000       
   Soil      50.2            8.64e+003    1000       
   Sediment  0.104           3.89e+004    0          
     Persistence Time: 1.62e+003 hr




                    

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