ChemSpider 2D Image | 5'-Deoxyadenosine | C10H13N5O3

5'-Deoxyadenosine

  • Molecular FormulaC10H13N5O3
  • Average mass251.242 Da
  • Monoisotopic mass251.101837 Da
  • ChemSpider ID388325
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

5'-Deoxyadenosine [ACD/IUPAC Name]
4754-39-6 [RN]
5'-dAdo
5'-Desoxyadenosin [German] [ACD/IUPAC Name]
5'-Désoxyadénosine [French] [ACD/IUPAC Name]
Adenosine, 5'-deoxy- [ACD/Index Name]
Deoxyadenosine [Wiki]
MFCD00056003 [MDL number]
(2R,3R,4S,5R)-2-(6-amino-9H-purin-9-yl)-5-methyloxolane-3,4-diol
(2R,3R,4S,5R)-2-(6-Amino-9H-purin-9-yl)-5-methyltetrahydrofuran-3,4-diol
More...

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

AU7358650 [DBID]
C05198 [DBID]
CHEBI:17319 [DBID]
ZINC01999286 [DBID]
  • Miscellaneous
    • Chemical Class:

      A 5'-deoxyribonucleoside compound having adenosine as the nucleobase. ChEBI CHEBI:17319
    • Compound Source:

      2 S-adenosyl-L-methionine + a sulfurated [sulfur carrier] + dethiobiotin + 2 a reduced [2Fe-2S] ferredoxin -> an unsulfurated [sulfur carrier] + biotin + 2 5'-deoxyadenosine + 2 L-methionine + 2 an oxidized [2Fe-2S] ferredoxin PlantCyc CH33ADO
      4-amino-2-methyl-5-diphosphomethylpyrimidine biosynthesis PlantCyc CH33ADO
      Aegilops tauschii PlantCyc CH33ADO
      Amaranthus hypochondriacus PlantCyc CH33ADO
      Amborella trichopoda PlantCyc CH33ADO
      Anacardium occidentale PlantCyc CH33ADO
      Ananas comosus PlantCyc CH33ADO
      Aquilegia coerulea PlantCyc CH33ADO
      Arabidopsis halleri PlantCyc CH33ADO
      Arabidopsis lyrata PlantCyc CH33ADO
      Arabidopsis thaliana col PlantCyc CH33ADO
      Asparagus officinalis PlantCyc CH33ADO
      Beta vulgaris subsp. vulgaris PlantCyc CH33ADO
      biotin biosynthesis from 8-amino-7-oxononanoate I PlantCyc CH33ADO
      Boechera stricta PlantCyc CH33ADO
      Brachypodium distachyon PlantCyc CH33ADO
      Brassica napus PlantCyc CH33ADO
      Brassica oleracea var. capitata PlantCyc CH33ADO
      Brassica oleracea var. oleracea PlantCyc CH33ADO
      Brassica rapa FPsc PlantCyc CH33ADO
      Brassica rapa subsp. pekinensis PlantCyc CH33ADO
      Calotropis gigantea PlantCyc CH33ADO
      Camptotheca acuminata PlantCyc CH33ADO
      Cannabis sativa PlantCyc CH33ADO
      Capsella grandiflora PlantCyc CH33ADO
      Capsella rubella PlantCyc CH33ADO
      Capsicum annuum PlantCyc CH33ADO
      Carica papaya PlantCyc CH33ADO
      Catharanthus roseus PlantCyc CH33ADO
      Chenopodium quinoa PlantCyc CH33ADO
      Chlamydomonas reinhardtii PlantCyc CH33ADO
      Chromochloris zofingiensis PlantCyc CH33ADO
      Cicer arietinum PlantCyc CH33ADO
      Citrus clementina PlantCyc CH33ADO
      Citrus sinensis PlantCyc CH33ADO
      Coccomyxa subellipsoidea C-169 PlantCyc CH33ADO
      Corchorus capsularis PlantCyc CH33ADO
      Cucumis sativus PlantCyc CH33ADO
      Daucus carota subsp. sativus PlantCyc CH33ADO
      Dianthus caryophyllus PlantCyc CH33ADO
      Dioscorea rotundata PlantCyc CH33ADO
      Eucalyptus grandis PlantCyc CH33ADO
      Eutrema salsugineum PlantCyc CH33ADO
      Fragaria vesca subsp. vesca PlantCyc CH33ADO
      Glycine max PlantCyc CH33ADO
      Gossypium raimondii PlantCyc CH33ADO
      Helianthus annuus PlantCyc CH33ADO
      Hordeum vulgare subsp. vulgare PlantCyc CH33ADO
      Humulus lupulus var. lupulus PlantCyc CH33ADO
      Kalanchoe fedtschenkoi PlantCyc CH33ADO
      Kalanchoe laxiflora PlantCyc CH33ADO
      Leersia perrieri PlantCyc CH33ADO
      Linum usitatissimum PlantCyc CH33ADO
      lipoate biosynthesis and incorporation I PlantCyc CH33ADO
      lipoate biosynthesis and incorporation II PlantCyc CH33ADO
      Lotus japonicus PlantCyc CH33ADO
      Malus domestica PlantCyc CH33ADO
      Manihot esculenta PlantCyc CH33ADO
      Marchantia polymorpha PlantCyc CH33ADO
      Medicago truncatula PlantCyc CH33ADO
      Micromonas commoda RCC299 PlantCyc CH33ADO
      Micromonas pusilla CCMP1545 PlantCyc CH33ADO
      Mimulus guttatus PlantCyc CH33ADO
      Miscanthus sinensis PlantCyc CH33ADO
      molybdenum cofactor biosynthesis PlantCyc CH33ADO
      Musa acuminata PlantCyc CH33ADO
      Nicotiana tabacum PlantCyc CH33ADO
      Olea europaea var. sylvestris PlantCyc CH33ADO
      Oropetium thomaeum PlantCyc CH33ADO
      Oryza brachyantha PlantCyc CH33ADO
      Oryza glaberrima PlantCyc CH33ADO
      Oryza punctata PlantCyc CH33ADO
      Oryza rufipogon PlantCyc CH33ADO
      Oryza sativa Japonica Group PlantCyc CH33ADO
      Ostreococcus lucimarinus PlantCyc CH33ADO
      Panicum hallii PlantCyc CH33ADO
      Panicum virgatum PlantCyc CH33ADO
      Petunia axillaris PlantCyc CH33ADO
      Phaseolus vulgaris PlantCyc CH33ADO
      Physcomitrella patens PlantCyc CH33ADO
      Populus trichocarpa PlantCyc CH33ADO
      Prunus persica PlantCyc CH33ADO
      Ricinus communis PlantCyc CH33ADO
      Rosa chinensis PlantCyc CH33ADO
      Rosa multiflora PlantCyc CH33ADO
      Salvia miltiorrhiza PlantCyc CH33ADO
      Selaginella moellendorffii PlantCyc CH33ADO
      Setaria italica PlantCyc CH33ADO
      Setaria viridis PlantCyc CH33ADO
      Solanum lycopersicum PlantCyc CH33ADO
      Solanum melongena PlantCyc CH33ADO
      Solanum pennellii PlantCyc CH33ADO
      Solanum tuberosum PlantCyc CH33ADO
      Sorghum bicolor PlantCyc CH33ADO
      Sphagnum fallax PlantCyc CH33ADO
      Spinacia oleracea PlantCyc CH33ADO
      Spirodela polyrhiza PlantCyc CH33ADO
      Thellungiella parvula PlantCyc CH33ADO
      Theobroma cacao PlantCyc CH33ADO
      Trifolium pratense PlantCyc CH33ADO
      Triticum aestivum PlantCyc CH33ADO
      Triticum urartu PlantCyc CH33ADO
      Vitis vinifera PlantCyc CH33ADO
      Volvox carteri PlantCyc CH33ADO
      Zea mays subsp. mays PlantCyc CH33ADO
      Zostera marina PlantCyc CH33ADO
    • Bio Activity:

      2 S-adenosyl-L-methionine + a [lipoyl-carrier protein] N6-octanoyl-L-lysine + 2 a sulfurated [sulfur carrier] + 2 a reduced [2Fe-2S] ferredoxin -> a [lipoyl-carrier protein]-N6-lipoyl-L-lysine + 2 5'-deoxyadenosine + 2 L-methionine + 2 an unsulfurated [sulfur carrier] + 2 an oxidized [2Fe-2S] ferredoxin PlantCyc CH33ADO
      2 S-adenosyl-L-methionine + a sulfurated [sulfur carrier] + dethiobiotin + 2 a reduced [2Fe-2S] ferredoxin -> an unsulfurated [sulfur carrier] + biotin + 2 5'-deoxyadenosine + 2 L-methionine + 2 an oxidized [2Fe-2S] ferredoxin PlantCyc CH33ADO
      S-adenosyl-L-methionine + 5-amino-1-(5-phospho-beta-D-ribosyl)imidazole -> 4-amino-2-methyl-5-(phosphooxymethyl)pyrimidine + 5'-deoxyadenosine + L-methionine + formate + carbon monoxide + 3 H+ PlantCyc CH33ADO
      S-adenosyl-L-methionine + 5-amino-1-(5-phospho-beta-D-ribosyl)imidazole -> carbon monoxide + formate + L-methionine + 5'-deoxyadenosine + 4-amino-2-methyl-5-(phosphooxymethyl)pyrimidine + 4-amino-2-methyl-5-(phosphooxymethyl)pyrimidine + 5'-deoxyadenosine + L-methionine + formate + carbon monoxide + 3 H+ + 3 H+ PlantCyc CH33ADO
      S-adenosyl-L-methionine + 9-mercaptodethiobiotin -> biotin + 5'-deoxyadenosine + L-methionine + H+ PlantCyc CH33ADO
      S-adenosyl-L-methionine + a sulfurated [sulfur carrier] + dethiobiotin + 2 a reduced [2Fe-2S] ferredoxin + H+ -> an unsulfurated [sulfur carrier] + 9-mercaptodethiobiotin + 5'-deoxyadenosine + L-methionine + 2 an oxidized [2Fe-2S] ferredoxin PlantCyc CH33ADO
      S-adenosyl-L-methionine + GTP + a reduced electron acceptor -> (8S)-3',8-cyclo-7,8-dihydroguanosine 5'-triphosphate + L-methionine + 5'-deoxyadenosine + an oxidized electron acceptor + H+ PlantCyc CH33ADO

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

Density: 1.9±0.1 g/cm3
Boiling Point: 595.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.3±3.0 kJ/mol
Flash Point: 313.6±32.9 °C
Index of Refraction: 1.867
Molar Refractivity: 58.9±0.5 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.11
ACD/LogD (pH 5.5): -0.24
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 17.30
ACD/LogD (pH 7.4): -0.23
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 17.92
Polar Surface Area: 119 Å2
Polarizability: 23.4±0.5 10-24cm3
Surface Tension: 89.3±7.0 dyne/cm
Molar Volume: 130.0±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) =  -0.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  493.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03E-012  (Modified Grain method)
    Subcooled liquid VP: 9.39E-011 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):  7826
       log Kow used: -0.98 (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:
       Aromatic Amines
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.04E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.351E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.98  (KowWin est)
  Log Kaw used:  -18.906  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.926
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3643
   Biowin2 (Non-Linear Model)     :   0.0251
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8203  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6260  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1974
   Biowin6 (MITI Non-Linear Model):   0.0132
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4539
 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):  1.25E-008 Pa (9.39E-011 mm Hg)
  Log Koa (Koawin est  ): 17.926
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  240 
       Octanol/air (Koa) model:  2.07E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 232.2276 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.553 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (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: -0.98 (estimated)

 Volatilization from Water:
    Henry LC:  3.04E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.053E+017  hours   (1.272E+016 days)
    Half-Life from Model Lake :  3.33E+018  hours   (1.388E+017 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       9.32e-010       1.11         1000       
   Water     38.9            360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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