ChemSpider 2D Image | Adenine | C5H5N5

Adenine

  • Molecular FormulaC5H5N5
  • Average mass135.127 Da
  • Monoisotopic mass135.054489 Da
  • ChemSpider ID185

More details:



Featured data source



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

1,9-Dihydro-6H-purin-6-imine
1H-Purin-6-amine
1H-Purine, 6-amino- [ACD/Index Name]
1H-Purine-6-amine
4-26-00-03561 [Beilstein]
6-amino-Purine
6H-Purin-6-imine, 1,9-dihydro- [ACD/Index Name]
73-24-5 [RN]
9H-Adenine
9H-Purin-6-amin
More...

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

A2426_SIGMA [DBID]
A2786_SIGMA [DBID]
A5665_SIGMA [DBID]
A7215_SIGMA [DBID]
A8626_SIGMA [DBID]
AI3-50679 [DBID]
AIDS024374 [DBID]
AIDS-024374 [DBID]
bmse000060 [DBID]
C00147 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      white crystalline solid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Moisture-sensitive. Incompatible with strong oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 227 mg kg-1, IPR-RAT LD50 198 mg kg-1, ORL-MUS LD50 783 mg kg-1, IPR-MUS LD50 100 mg kg-1, IVN-MUS LD50 > 30 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      22 Alfa Aesar A14906
      36 Alfa Aesar A14906
      6.1 Alfa Aesar A14906
      Danger Alfa Aesar A14906
      Danger Biosynth Q-200596
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar A14906
      GHS06 Biosynth Q-200596
      H301 Alfa Aesar A14906
      H301 Biosynth Q-200596
      H302 H312 H332 LKT Labs [A1318]
      IRRITANT Matrix Scientific 037413
      Minimize contact. Oxford University Chemical Safety Data (No longer updated) More details
      P264-P270-P301+P310-P321-P405-P501a Alfa Aesar A14906
      P301+P310 Biosynth Q-200596
      R20/21/22 LKT Labs [A1318]
      Toxic SynQuest 3H30-1-P0, 64465
      Xn Abblis Chemicals AB1004094
      Xn, Xi LKT Labs [A1318]
    • Target Organs:

      Nucleoside Antimetabolite/Analogue TargetMol T0064
    • Chemical Class:

      alkaloid Microsource [01500807]
    • Compound Source:

      widespread in nature Microsource [01500807]
    • Bio Activity:

      Adenine is a purine derivative and a nucleobase with a variety of roles in biochemistry. MedChem Express http://www.medchemexpress.com/Ketotifen-fumarate.html, HY-B0152
      Adenine is a purine derivative and a nucleobase with a variety of roles in biochemistry. ;Target: Nucleoside antimetabolite/analogAdenine is a nucleobase with a variety of roles in biochemistry including cellular respiration, in the form of both the energy-rich adenosine triphosphate (ATP) and the cofactors nicotinamide adenine dinucleotide (NAD) and flavin adenine dinucleotide (FAD), andprotein synthesis, as a chemical component of DNA and RNA. The shape of adenine is complementary to either thymine in DNA or uracil in RNA.;In older literature, adenine was sometimes called Vitamin B4. It is no longer considered a true vitamin or part of the Vitamin B complex. However, two B vitamins, niacin and riboflavin, bind with adenine to form the essential cofactors nicotinamide adenine dinucleotide (NAD) and flavin adenine dinucleotide (FAD), respectively. Hermann Emil Fischer was one of the early scientists to study adenine. Experiments performed in 1961 by Joan Or? have shown that a la MedChem Express HY-B0152
      Adenine phosphoribosyltransferase TargetMol T0064
      Cell Cycle/DNA Damage MedChem Express HY-B0152
      Cell Cycle/DNA Damage; MedChem Express HY-B0152
      DNA Damage/DNA Repair TargetMol T0064
      Nucleoside antimetabolite/analog MedChem Express HY-B0152
  • Gas Chromatography
    • Retention Index (Kovats):

      1512 (estimated with error: 83) NIST Spectra mainlib_228448, replib_193874, replib_335130
    • Retention Index (Normal Alkane):

      1836 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; CAS no: 73245; Active phase: DB-5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Pellicer, L.V., Comparison of Sensory Characteristics, and Instrumental flavor Compounds Analysis of Milk Produced by Three Proction Methods. A Thesis presented to the Faculty of the Graduate School University of Missouri-Columbia, 2007.) NIST Spectra nist ri

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

Density: 1.9±0.1 g/cm3
Boiling Point: 243.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.0±3.0 kJ/mol
Flash Point: 100.9±30.1 °C
Index of Refraction: 1.954
Molar Refractivity: 34.6±0.5 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -2.12
ACD/LogD (pH 5.5): -1.60
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.42
ACD/LogD (pH 7.4): -0.84
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 8.04
Polar Surface Area: 75 Å2
Polarizability: 13.7±0.5 10-24cm3
Surface Tension: 96.6±7.0 dyne/cm
Molar Volume: 71.5±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) =  -0.73
    Log Kow (Exper. database match) =  -0.09
       Exper. Ref:  Hansch,C et al. (1995)
    Log Kow (Exper. database match) =  -0.05
       Exper. Ref:  Lam,SP et al. (1989)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  387.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.45E-009  (Modified Grain method)
    MP  (exp database):  360 dec deg C
    VP  (exp database):  4.46E-11 mm Hg at 25 deg C
    Subcooled liquid VP: 9.17E-008 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4739
       log Kow used: -0.05 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1030 mg/L (25 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) =  1030.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.02E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.192E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.05  (exp database)
  Log Kaw used:  -11.542  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.492
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4495
   Biowin2 (Non-Linear Model)     :   0.3064
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7656  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5444  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1689
   Biowin6 (MITI Non-Linear Model):   0.0862
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3674
 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):  1.22E-005 Pa (9.17E-008 mm Hg)
  Log Koa (Koawin est  ): 11.492
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.245 
       Octanol/air (Koa) model:  0.0762 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.899 
       Mackay model           :  0.952 
       Octanol/air (Koa) model:  0.859 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.0000 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.642 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.925 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  19.35
      Log Koc:  1.287 

 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: -0.05 (expkow database)

 Volatilization from Water:
    Henry LC:  7.02E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.695E+009  hours   (4.04E+008 days)
    Half-Life from Model Lake : 1.058E+011  hours   (4.407E+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       3.42e-005       1.28         1000       
   Water     38.5            360          1000       
   Soil      61.4            720          1000       
   Sediment  0.0711          3.24e+003    0          
     Persistence Time: 582 hr




                    

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