ChemSpider 2D Image | Uric Acid | C5H4N4O3

Uric Acid

  • Molecular FormulaC5H4N4O3
  • Average mass168.110 Da
  • Monoisotopic mass168.028336 Da
  • ChemSpider ID1142

More details:



Featured data source



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

1H-Purine-2,6,8 (3H)-trione, 7,9-dihydro-
1H-Purine-2,6,8(3H)-trione, 7,9-dihydro- [ACD/Index Name]
2,6,8-trioxopurine
2,6,8-trioxypurine
200-720-7 [EINECS]
69-93-2 [RN]
7,9-Dihydro-1H-purin-2,6,8(3H)-trion [German] [ACD/IUPAC Name]
7,9-Dihydro-1H-purine-2,6,8(3H)-trione [ACD/IUPAC Name]
7,9-Dihydro-1H-purine-2,6,8(3H)-trione [French] [ACD/IUPAC Name]
More...

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

268B43MJ25 [DBID]
AI3-15432 [DBID]
AIDS023028 [DBID]
AIDS-023028 [DBID]
bmse000126 [DBID]
C00366 [DBID]
CHEBI:17775 [DBID]
CHEBI:46811 [DBID]
CHEBI:46814 [DBID]
CHEBI:46817 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      white or off-white powder or crystals OU Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Incompatible with acids, bases, oxidising agents. OU Chemical Safety Data (No longer updated) More details
    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A13346
      GHS07 Biosynth U-6050
      H315; H319; H335 Biosynth U-6050
      Irritant SynQuest 4H53-1-38
      Minimize contact. OU Chemical Safety Data (No longer updated) More details
      P261; P280; P312; P302+P352; P304+P340; P305+P351+P338 Biosynth U-6050
      Warning Biosynth U-6050
    • Target Organs:

      Phosphorylase TargetMol T0626
    • Chemical Class:

      A tautomer of uric acid having oxo groups at C-2 and C-8 and a hydroxy group at C-6. ChEBI CHEBI:17775, CHEBI:46811, CHEBI:46814, CHEBI:46817, CHEBI:46823, CHEBI:62589
      An oxopurine in which the purine ring is substituted by oxo groups at positions 2, 6, and 8. ChEBI CHEBI:17775, CHEBI:46811, CHEBI:46814, CHEBI:46817, CHEBI:46823, CHEBI:62589, https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17775
    • Compound Source:

      adenosine nucleotides degradation I PlantCyc URATE
      adenosine nucleotides degradation II PlantCyc URATE
      Aegilops tauschii PlantCyc URATE
      Amaranthus hypochondriacus PlantCyc URATE
      Amborella trichopoda PlantCyc URATE
      Anacardium occidentale PlantCyc URATE
      Ananas comosus PlantCyc URATE
      Aquilegia coerulea PlantCyc URATE
      Arabidopsis halleri PlantCyc URATE
      Arabidopsis lyrata PlantCyc URATE
      Arabidopsis thaliana col PlantCyc URATE
      Asparagus officinalis PlantCyc URATE
      Beta vulgaris subsp. vulgaris PlantCyc URATE
      Boechera stricta PlantCyc URATE
      Brachypodium distachyon PlantCyc URATE
      Brassica napus PlantCyc URATE
      Brassica oleracea var. capitata PlantCyc URATE
      Brassica oleracea var. oleracea PlantCyc URATE
      Brassica rapa FPsc PlantCyc URATE
      Brassica rapa subsp. pekinensis PlantCyc URATE
      Calotropis gigantea PlantCyc URATE
      Camptotheca acuminata PlantCyc URATE
      Cannabis sativa PlantCyc URATE
      Capsella grandiflora PlantCyc URATE
      Capsella rubella PlantCyc URATE
      Capsicum annuum PlantCyc URATE
      Carica papaya PlantCyc URATE
      Catharanthus roseus PlantCyc URATE
      Chenopodium quinoa PlantCyc URATE
      Chlamydomonas reinhardtii PlantCyc URATE
      Chromochloris zofingiensis PlantCyc URATE
      Cicer arietinum PlantCyc URATE
      Citrus clementina PlantCyc URATE
      Citrus sinensis PlantCyc URATE
      Coccomyxa subellipsoidea C-169 PlantCyc URATE
      Corchorus capsularis PlantCyc URATE
      Cucumis sativus PlantCyc URATE
      Daucus carota subsp. sativus PlantCyc URATE
      Dianthus caryophyllus PlantCyc URATE
      Dioscorea rotundata PlantCyc URATE
      Eucalyptus grandis PlantCyc URATE
      Eutrema salsugineum PlantCyc URATE
      Fragaria vesca subsp. vesca PlantCyc URATE
      Glycine max PlantCyc URATE
      Gossypium raimondii PlantCyc URATE
      guanosine nucleotides degradation I PlantCyc URATE
      guanosine nucleotides degradation II PlantCyc URATE
      guanosine nucleotides degradation III PlantCyc URATE
      Helianthus annuus PlantCyc URATE
      Hordeum vulgare subsp. vulgare PlantCyc URATE
      Humulus lupulus var. lupulus PlantCyc URATE
      inosine 5'-phosphate degradation PlantCyc URATE
      Kalanchoe fedtschenkoi PlantCyc URATE
      Kalanchoe laxiflora PlantCyc URATE
      Leersia perrieri PlantCyc URATE
      Linum usitatissimum PlantCyc URATE
      Lotus japonicus PlantCyc URATE
      Malus domestica PlantCyc URATE
      Manihot esculenta PlantCyc URATE
      Marchantia polymorpha PlantCyc URATE
      Medicago truncatula PlantCyc URATE
      Micromonas commoda RCC299 PlantCyc URATE
      Micromonas pusilla CCMP1545 PlantCyc URATE
      Mimulus guttatus PlantCyc URATE
      Miscanthus sinensis PlantCyc URATE
      Musa acuminata PlantCyc URATE
      Nicotiana tabacum PlantCyc URATE
      nucleobase ascorbate transport I PlantCyc URATE
      Olea europaea var. sylvestris PlantCyc URATE
      Organic Nitrogen Assimilation PlantCyc URATE
      Oropetium thomaeum PlantCyc URATE
      Oryza brachyantha PlantCyc URATE
      Oryza glaberrima PlantCyc URATE
      Oryza punctata PlantCyc URATE
      Oryza rufipogon PlantCyc URATE
      Oryza sativa Japonica Group PlantCyc URATE
      Ostreococcus lucimarinus PlantCyc URATE
      Panicum hallii PlantCyc URATE
      Panicum virgatum PlantCyc URATE
      Petunia axillaris PlantCyc URATE
      Phaseolus vulgaris PlantCyc URATE
      Physcomitrella patens PlantCyc URATE
      Populus trichocarpa PlantCyc URATE
      Prunus persica PlantCyc URATE
      Ricinus communis PlantCyc URATE
      Rosa chinensis PlantCyc URATE
      Rosa multiflora PlantCyc URATE
      Salvia miltiorrhiza PlantCyc URATE
      Selaginella moellendorffii PlantCyc URATE
      Setaria italica PlantCyc URATE
      Setaria viridis PlantCyc URATE
      Solanum lycopersicum PlantCyc URATE
      Solanum melongena PlantCyc URATE
      Solanum pennellii PlantCyc URATE
      Solanum tuberosum PlantCyc URATE
      Sorghum bicolor PlantCyc URATE
      Sphagnum fallax PlantCyc URATE
      Spinacia oleracea PlantCyc URATE
      Spirodela polyrhiza PlantCyc URATE
      Thellungiella parvula PlantCyc URATE
      Theobroma cacao PlantCyc URATE
      Trifolium pratense PlantCyc URATE
      Triticum aestivum PlantCyc URATE
      Triticum urartu PlantCyc URATE
      urate conversion to allantoin I PlantCyc URATE
      urate conversion to allantoin II PlantCyc URATE
      Vitis vinifera PlantCyc URATE
      Volvox carteri PlantCyc URATE
      Zea mays subsp. mays PlantCyc URATE
      Zostera marina PlantCyc URATE
    • Bio Activity:

      Enzyme TargetMol T0626
      Glycogen phosphorylase TargetMol T0626
      urate + NADH + H+ + oxygen -> (S)-5-hydroxyisourate + NAD+ + H2O PlantCyc URATE
      urate + oxygen + H2O -> (S)-5-hydroxyisourate + hydrogen peroxide PlantCyc URATE
      urate + urate + 2 H2O + oxygen + oxygen + 2 H2O -> hydrogen peroxide + CO2 + allantoin + allantoin + CO2 + hydrogen peroxide PlantCyc URATE
      urate[extracellular space] + H+[extracellular space] -> urate[cytosol] + H+[cytosol] PlantCyc URATE
      xanthine + NAD+ + H2O <--> urate + NADH + H+ PlantCyc URATE
      xanthine + NAD+ + H2O -> urate + NADH + H+ PlantCyc URATE
  • Gas Chromatography

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

Density: 1.9±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.721
Molar Refractivity: 35.5±0.4 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -1.08
ACD/LogD (pH 5.5): -3.00
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.70
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 99 Å2
Polarizability: 14.1±0.5 10-24cm3
Surface Tension: 94.4±5.0 dyne/cm
Molar Volume: 89.8±5.0 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) =  -1.46
    Log Kow (Exper. database match) =  -2.17
       Exper. Ref:  Nahum,A & Horvath,C (1980)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.89E-010  (Modified Grain method)
    Subcooled liquid VP: 6.46E-008 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):  2.192e+005
       log Kow used: -2.17 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  60 mg/L (20 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  60.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.962E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6675
   Biowin2 (Non-Linear Model)     :   0.6506
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8277  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6052  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2120
   Biowin6 (MITI Non-Linear Model):   0.0889
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8361
 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):  8.61E-006 Pa (6.46E-008 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.348 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.926 
       Mackay model           :  0.965 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.3160 E-12 cm3/molecule-sec
      Half-Life =     0.868 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.422 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.946 (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: -2.17 (expkow database)

 Volatilization from Water:
    Henry LC:  7.96E-016 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 9.534E+011  hours   (3.973E+010 days)
    Half-Life from Model Lake :  1.04E+013  hours   (4.334E+011 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       3.68e-007       18.4         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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