ChemSpider 2D Image | Xanthine | C5H4N4O2

Xanthine

  • Molecular FormulaC5H4N4O2
  • Average mass152.111 Da
  • Monoisotopic mass152.033432 Da
  • ChemSpider ID1151

More details:



Featured data source



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

1H-Purine-2,6-dione, 3,7-dihydro- [ACD/Index Name]
2,6(1H,3H)-Purinedione
2,6-Dihydroxypurine
200-718-6 [EINECS]
3,7-dihydro-1H-purine-2,6-dione
3,7-dihydropurine-2,6-dione
69-89-6 [RN]
7H-Purin-2,6-diol [German] [ACD/IUPAC Name]
9H-Purine-2,6(1H,3H)-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1AVZ07U9S7 [DBID]
ZD7700000 [DBID]
16819-86-6,28522-58-9,33669-67-9,42911-15-9,6050-36-8,6053-41-4,69-89-6 [DBID]
AI3-52268 [DBID]
AIDS045525 [DBID]
AIDS-045525 [DBID]
AIDS097636 [DBID]
AIDS-097636 [DBID]
ARONIS008606 [DBID]
bmse000127 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-14834]
    • Toxicity:

      Organic Compound; Food Toxin; Metabolite; Animal Toxin; Natural Compound Toxin, Toxin-Target Database T3D4409
    • Safety:

      20/21/22 Novochemy [NC-14834]
      20/21/36/37/39 Novochemy [NC-14834]
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A11077
      GHS07; GHS09 Novochemy [NC-14834]
      H304; H332 Novochemy [NC-14834]
      IRRITANT Matrix Scientific 076195
      P309+P311; P211; P242 Novochemy [NC-14834]
      R22 Novochemy [NC-14834]
      Warning Novochemy [NC-14834]
      WARNING: Irreversible damage risk, protect skin/eyes/lungs. Alfa Aesar A11077
    • Target Organs:

      Phosphorylase TargetMol T0665
    • Chemical Class:

      An oxopurine in which the purine ring is substituted by oxo groups at positions 2 and 6 and N-7 is protonated. ChEBI CHEBI:17712, CHEBI:48517
      An oxopurine in which the purine ring is substituted by oxo groups at positions 2 and 6 and N-9 is protonated. ChEBI CHEBI:17712, CHEBI:48517
    • Compound Source:

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

      3-methylxanthine + a demethylated methyl donor -> xanthine + a methylated methyl donor PlantCyc XANTHINE
      Enzyme TargetMol T0665
      guanine + H+ + H2O -> ammonium + xanthine PlantCyc XANTHINE
      hypoxanthine + NAD+ + H2O -> xanthine + NADH + H+ PlantCyc XANTHINE
      PNP2, XPT TargetMol T0665
      S-adenosyl-L-methionine + xanthine -> 3-methylxanthine + S-adenosyl-L-homocysteine + H+ PlantCyc XANTHINE
      xanthine + 5-phospho-alpha-D-ribose 1-diphosphate -> XMP + diphosphate PlantCyc XANTHINE
      xanthine + NAD+ + H2O <--> urate + NADH + H+ PlantCyc XANTHINE
      xanthine + NAD+ + H2O -> urate + NADH + H+ PlantCyc XANTHINE
      xanthine[extracellular space] + H+[extracellular space] -> xanthine[cytosol] + H+[cytosol] PlantCyc XANTHINE
      xanthosine + H2O -> D-ribofuranose + xanthine PlantCyc XANTHINE
      xanthosine + phosphate -> alpha-D-ribose-1-phosphate + xanthine PlantCyc XANTHINE
      xanthosine + phosphate -> xanthine + alpha-D-ribose-1-phosphate PlantCyc XANTHINE
  • Gas Chromatography

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.636
Molar Refractivity: 33.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.81
ACD/LogD (pH 5.5): -0.73
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 9.55
ACD/LogD (pH 7.4): -0.73
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 9.46
Polar Surface Area: 87 Å2
Polarizability: 13.2±0.5 10-24cm3
Surface Tension: 78.3±3.0 dyne/cm
Molar Volume: 92.9±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) =  -1.15
    Log Kow (Exper. database match) =  -0.73
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  500.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.64E-010  (Modified Grain method)
    Subcooled liquid VP: 2.63E-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):  1.528e+004
       log Kow used: -0.73 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  69 mg/L (16 deg C)
        Exper. Ref:  MERCK INDEX (1996)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2092e+005 mg/L
    Wat Sol (Exper. database match) =  69.00
       Exper. Ref:  MERCK INDEX (1996)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.73E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.458E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.73  (exp database)
  Log Kaw used:  -11.817  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.087
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6751
   Biowin2 (Non-Linear Model)     :   0.7003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8630  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6283  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2678
   Biowin6 (MITI Non-Linear Model):   0.1486
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7407
 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):  3.51E-006 Pa (2.63E-008 mm Hg)
  Log Koa (Koawin est  ): 11.087
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.856 
       Octanol/air (Koa) model:  0.03 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.969 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  0.706 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.7654 E-12 cm3/molecule-sec
      Half-Life =     0.195 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.344 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.977 (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: -0.73 (expkow database)

 Volatilization from Water:
    Henry LC:  3.73E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.936E+010  hours   (8.066E+008 days)
    Half-Life from Model Lake : 2.112E+011  hours   (8.8E+009 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       4.23e-005       4.69         1000       
   Water     38.9            360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 580 hr




                    

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