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ChemSpider 2D Image | Flucytosine | C4H4FN3O

Flucytosine

  • Molecular FormulaC4H4FN3O
  • Average mass129.092 Da
  • Monoisotopic mass129.033844 Da
  • ChemSpider ID3249

More details:

Featured data source
The Merck Index Online

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

117969-88-7 [RN]
2022-85-7 [RN]
217-968-7 [EINECS]
2-Pyrimidinol, 4-amino-5-fluoro- [ACD/Index Name]
4-Amino-5-fluor-2(1H)-pyrimidinon [German] [ACD/IUPAC Name]
4-amino-5-fluoro-1,2-dihydropyrimidin-2-one
4-Amino-5-fluoro-2(1H)-pyrimidinone [ACD/IUPAC Name]
4-Amino-5-fluoro-2(1H)-pyrimidinone [French] [ACD/IUPAC Name]
4-amino-5-fluoropyrimidin-2(1H)-one
4-Amino-5-fluoropyrimidin-2-ol
More...

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

2729 [DBID]
D83282DT06 [DBID]
HA6040000 [DBID]
MFCD00006035 [DBID]
46850_FLUKA [DBID]
4-Amino-5-fluoro-2(1H)-pyrimidinone| Flucytosine|NSC 103805| Ancotil| 5-FC| Ancobon| Ro 2-9915 [DBID]
AIDS007335 [DBID]
AIDS-007335 [DBID]
AIDS010228 [DBID]
AIDS-010228 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Toxicity:

      Organic Compound; Amine; Organofluoride; Drug; Antimetabolite; Antifungal Agent; Metabolite; Synthetic Compound Toxin, Toxin-Target Database T3D2983

    • Safety:

      36/37 Alfa Aesar L16496
      68 Alfa Aesar L16496
      D01AE21 Wikidata Q238490
      H341 Alfa Aesar L16496
      J02AX01 Wikidata Q238490
      P281-P201-P202-P308+P313-P405-P501a Alfa Aesar L16496
      Warning Alfa Aesar L16496

    • Target Organs:

      Antibiotic;DNA/RNA Synthesis inhibitor TargetMol T0986

    • Chemical Class:

      An organofluorine compound that is cytosine that is substituted at position 5 by a fluorine. A prodrug for the antifungal 5-fluorouracil, it is used for the treatment of systemic fungal infections. ChEBI CHEBI:5100

    • Bio Activity:

      Antifungal MedChem Express HY-B0139
      Anti-infection MedChem Express HY-B0139
      Anti-infection; MedChem Express HY-B0139
      DNA Damage/DNA Repair;Microbiology & Virology TargetMol T0986
      DNA synthesis TargetMol T0986
      Flucytosine (5-Fluorocytosine, 5-FC, Ancobon), a fluorinated pyrimidine analogue, is an antifungal drug. MedChem Express
      Flucytosine (5-Fluorocytosine, 5-FC, Ancobon), a fluorinated pyrimidine analogue, is an antifungal drug.; Target: antifungal; Flucytosine, or 5-fluorocytosine, a fluorinated pyrimidine analogue, is a synthetic antimycotic drug. MedChem Express HY-B0139
      Flucytosine (5-Fluorocytosine, 5-FC, Ancobon), a fluorinated pyrimidine analogue, is an antifungal drug.;Target: antifungalFlucytosine, or 5-fluorocytosine, a fluorinated pyrimidine analogue, is a synthetic antimycotic drug. It is structurally related to the cytostatic fluorouracil and to floxuridine. It is available in oral and in some countries also in injectable form. A common brand name is Ancobon. Flucytosine was first synthesized in 1957 but its antifungal properties were discovered in 1964. The drug is dispensed in capsules of 250 mg and 500 mg strength. The injectable form is diluted in 250 mL saline solution to contain 2.5 g total (10 mg/mL). The solution is physically incompatible with other drugs including amphotericin B.Flucytosine is well absorbed (75 to 90%) from the gastrointestinal tract. Intake with meals slows the absorption, but does not decrease the amount absorbed. Following an oral dose of 2 grams peak serum levels are reached after approximately 6 hours. Th MedChem Express HY-B0139
  • Gas Chromatography

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

Density: 1.7±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.649
Molar Refractivity: 27.2±0.5 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -2.36
ACD/LogD (pH 5.5): -1.72
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.74
ACD/LogD (pH 7.4): -2.16
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 67 Å2
Polarizability: 10.8±0.5 10-24cm3
Surface Tension: 58.9±7.0 dyne/cm
Molar Volume: 74.6±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) =  -1.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  283.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  94.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000998  (Modified Grain method)
    Subcooled liquid VP: 0.0047 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):  7.461e+004
       log Kow used: -1.42 (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:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.09E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.272E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.42  (KowWin est)
  Log Kaw used:  -5.604  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.184
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8399
   Biowin2 (Non-Linear Model)     :   0.9077
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9383  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7048  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3912
   Biowin6 (MITI Non-Linear Model):   0.0037
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0528
 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):  0.627 Pa (0.0047 mm Hg)
  Log Koa (Koawin est  ): 4.184
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.79E-006 
       Octanol/air (Koa) model:  3.75E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000173 
       Mackay model           :  0.000383 
       Octanol/air (Koa) model:  3E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.2560 E-12 cm3/molecule-sec
      Half-Life =     0.332 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.979 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.455000 E-17 cm3/molecule-sec
      Half-Life =     2.519 Days (at 7E11 mol/cm3)
      Half-Life =     60.448 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000278 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  405
      Log Koc:  2.607 

 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: -1.42 (estimated)

 Volatilization from Water:
    Henry LC:  6.09E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.092E+004  hours   (455.2 days)
    Half-Life from Model Lake : 1.193E+005  hours   (4970 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       0.575           7.03         1000       
   Water     44.4            360          1000       
   Soil      54.9            720          1000       
   Sediment  0.0813          3.24e+003    0          
     Persistence Time: 408 hr

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