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Search term: UYTPUPDQBNUYGX-UHFFFAOYSA-N (Found by InChIKey (full match))

ChemSpider 2D Image | Guanine | C5H5N5O


  • Molecular FormulaC5H5N5O
  • Average mass151.126 Da
  • Monoisotopic mass151.049408 Da
  • ChemSpider ID744

More details:

Featured data source

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

200-799-8 [EINECS]
73-40-5 [RN]
7H-Purin-6-ol, 2-amino- [ACD/Index Name]
9H-purin-6-ol, 2-amino-

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

5Z93L87A1R [DBID]
CHEBI:16235 [DBID]
MF8260000 [DBID]
11006-44-3,15986-36-4,37432-34-1,492-33-1,54435-87-9,69257-39-2,8039-79-0,73-40-5 [DBID]
AI3-24393 [DBID]
AIDS045523 [DBID]
AIDS-045523 [DBID]
bmse000090 [DBID]
C.I. 75170 [DBID]
C00242 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Cryst. FooDB FDB004222, FDB006726
      off-white powder OU Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Incompatible with strong oxidizing agents. OU Chemical Safety Data (No longer updated) More details
    • Safety:

      26-37 Alfa Aesar A12024
      36/37/38 Alfa Aesar A12024
      H315-H319-H335 Alfa Aesar A12024
      Minimize contact. OU Chemical Safety Data (No longer updated) More details
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A12024
      Warning Alfa Aesar A12024
      WARNING: Irreversible damage risk, protect skin/eyes/lungs. Alfa Aesar A12024
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A12024
    • Chemical Class:

      A 2-aminopurine carrying a 6-oxo substituent. ChEBI CHEBI:16235
    • Compound Source:

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

      GMP + diphosphate <- guanine + 5-phospho-alpha-D-ribose 1-diphosphate PlantCyc GUANINE
      guanine + 5-phospho-alpha-D-ribose 1-diphosphate -> GMP + diphosphate PlantCyc GUANINE
      guanine + H+ + H2O -> ammonium + xanthine PlantCyc GUANINE
      guanosine + H2O -> D-ribofuranose + guanine PlantCyc GUANINE
      guanosine + phosphate -> guanine + alpha-D-ribose-1-phosphate PlantCyc GUANINE
  • Gas Chromatography

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

Density: 2.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 2.047
Molar Refractivity: 35.5±0.5 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.98
ACD/LogD (pH 5.5): -0.68
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 10.12
ACD/LogD (pH 7.4): -0.68
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 10.21
Polar Surface Area: 96 Å2
Polarizability: 14.1±0.5 10-24cm3
Surface Tension: 124.1±7.0 dyne/cm
Molar Volume: 68.8±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) =  -1.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  493.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.29E-010  (Modified Grain method)
    Subcooled liquid VP: 3.93E-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):  1e+006
       log Kow used: -1.77 (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 :   2.62E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.531E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.77  (KowWin est)
  Log Kaw used:  -14.970  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.200
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4418
   Biowin2 (Non-Linear Model)     :   0.2603
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7302  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5213  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1131
   Biowin6 (MITI Non-Linear Model):   0.0500
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4628
 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):  5.24E-006 Pa (3.93E-008 mm Hg)
  Log Koa (Koawin est  ): 13.200
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.573 
       Octanol/air (Koa) model:  3.89 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.954 
       Mackay model           :  0.979 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  74.7654 E-12 cm3/molecule-sec
      Half-Life =     0.143 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.717 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.966 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  27.27
      Log Koc:  1.436 

 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: -1.77 (estimated)

 Volatilization from Water:
    Henry LC:  2.62E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.747E+013  hours   (1.145E+012 days)
    Half-Life from Model Lake : 2.997E+014  hours   (1.249E+013 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       1.19e-008       3.43         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr


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