N-Benzyl-9-(tetrahydro-2H-pyran-2-yl)adenine (CED0128956)

Record Information
Version1.0
Creation Date2016-05-19 03:32:01 UTC
Update Date2026-08-19 20:19:08 UTC
SynCED IDCED0128956
Secondary Accession Numbers
  • CHEM011049
Identification
Common NameN-Benzyl-9-(tetrahydro-2H-pyran-2-yl)adenine
ClassSmall Molecule
Description
N-Benzyl-9-(tetrahydro-2H-pyran-2-yl)adenine is an organic compound with the formula C17H19N5O and an average molecular weight of 309.37 g/mol. N-Benzyl-9-(tetrahydro-2H-pyran-2-yl)adenine belongs to the purines and purine derivatives, a subclass of imidazopyrimidines within the organic compounds. This compound has been identified in or released from 11 recorded sources. These sources include building and construction materials, specifically ceilings, as well as food, food processing and cookware, where it is associated with fermentation processes for beer. Additionally, it is found in electrical and electronic equipment, including antennas, amplifiers, auxiliary devices, electric switches, gas filled discharge tubes with solid cathode, and four other types of equipment.
Contaminant TypeNot Available
Chemical Structure
SynonymsNot Available
Chemical FormulaC17H19N5O
Average Molecular Mass309.373 g/mol
Monoisotopic Mass309.159 g/mol
CAS Registry Number2312-73-4
IUPAC NameN-benzyl-9-(oxan-2-yl)-9H-purin-6-amine
Traditional NameN-benzyl-9-(oxan-2-yl)purin-6-amine
SMILESC(NC1=C2N=CN(C3CCCCO3)C2=NC=N1)C1=CC=CC=C1
InChI IdentifierInChI=1S/C17H19N5O/c1-2-6-13(7-3-1)10-18-16-15-17(20-11-19-16)22(12-21-15)14-8-4-5-9-23-14/h1-3,6-7,11-12,14H,4-5,8-10H2,(H,18,19,20)
InChI KeyPOFWRMVFWIJXHP-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 6-alkylaminopurines. 6-Alkylaminopurines are compounds that contain an alkylamine group attached at the 6-position of a purine. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassImidazopyrimidines
Sub ClassPurines and purine derivatives
Direct Parent6-alkylaminopurines
Alternative Parents
Substituents
  • 6-alkylaminopurine
  • Benzylamine
  • Aminopyrimidine
  • Secondary aliphatic/aromatic amine
  • Monocyclic benzene moiety
  • N-substituted imidazole
  • Oxane
  • Pyrimidine
  • Imidolactam
  • Benzenoid
  • Azole
  • Imidazole
  • Heteroaromatic compound
  • Oxacycle
  • Azacycle
  • Secondary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.2 g/LALOGPS
logP2.55ALOGPS
logP2.62ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)16.19ChemAxon
pKa (Strongest Basic)4.85ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area64.86 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity89.64 m³·mol⁻¹ChemAxon
Polarizability34.17 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrumsplash10-002f-9081000000-6c94d5be1b9dfc9c89dcNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-002f-9040000000-16562d1fd7d85f2b6b2bNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0006-9000000000-f76d5a13d5019a2a70eeNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-004i-1090000000-3b0d0ed034e5c7298839Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-004i-0091000000-c437311e20803c0e33dfNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0006-9000000000-5a5991f1da730a2c8155Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0006-9000000000-257e7b73a52656789080Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-2091000000-33ee3c927f4e10700623Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004l-7390000000-579a6f7d82c90746584eNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-9200000000-a06ddf36c409368998b2Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-0159000000-80830ccf72325db3e927Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-05fr-2291000000-7ccd299d9541f2514f1bNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-001i-2920000000-c83e8b761603ea5eb342Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-01t9-0094000000-4d1864b5657b7c9b4988Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-2091000000-ae175e0b9d9eb87da557Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-9321000000-08a02c69aba8db2745e8Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-0019000000-238f9929f58362941e6eNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00di-0193000000-1c86164b61b567469ff2Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00si-0920000000-33d12bd8d4227b5b3fe1Not AvailableView Spectrum
Toxicity Profile
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
1068.0 Log mg/kg [600:1900]RatLD50oralpredictedNot AvailableNot Available
Toxicity / Toxin ClassNot Available
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
CEDs000010Insecticides?Insecticides are synthetic chemicals designed to control or eliminate insect pests that threaten crops and other agricultural products.Agriculture & land managementNot Available
CEDs000495Ceilings?Ceilings in built environments can be a source of synthetic chemical contamination due to the materials used in their construction and finishes.Building & ConstructionNot Available
CEDs000505Amplifiers?Amplifiers, commonly used in various electronic devices to enhance signal strength, can be a source of synthetic chemical contamination due to the materials and processes involved in their production and disposal.Electrical & Electronic EquipmentNot Available
CEDs000506Antennas?Antennas, commonly used in communication technologies, can be a source of synthetic chemical contamination through the materials and coatings used in their construction.Electrical & Electronic EquipmentNot Available
CEDs000507Auxiliary Devices?Auxiliary devices, such as capacitors, transformers, and circuit breakers, are integral components in various electronic systems.Electrical & Electronic EquipmentNot Available
CEDs000511Conductors Or Conductive Bodies Characterised By The Conductive Materials?Conductors, or conductive bodies, are materials that allow the flow of electrical current, typically made from metals such as copper, aluminum, or silver.Electrical & Electronic EquipmentNot Available
CEDs000517Electric Switches?Electric switches, integral components in numerous devices, can be a source of synthetic chemical contamination due to the materials and manufacturing processes involved in their production.Electrical & Electronic EquipmentNot Available
CEDs000519Electrodes?Electrodes, used in various electrical and electronic applications, can be a source of synthetic chemical contamination due to the materials from which they are constructed and the processes involved in their manufacturing.Electrical & Electronic EquipmentNot Available
CEDs000523Gas Filled Discharge Tubes With Solid Cathode?Gas Filled Discharge Tubes with Solid Cathodes are electrical components that facilitate the flow of current by ionizing gas within a sealed tube.Electrical & Electronic EquipmentNot Available
CEDs000527Magnets?Magnets, commonly used in various electrical and electronic applications, can be a source of synthetic chemical contamination due to the materials used in their production.Electrical & Electronic EquipmentNot Available
CEDs000530Radio Transmission Systems?Radio transmission systems utilize a variety of synthetic chemicals in their manufacturing and maintenance processes.Electrical & Electronic EquipmentNot Available
CEDs000537Television Systems?Television systems can be a source of synthetic chemical contamination due to the various materials and components used in their manufacture and operation.Electrical & Electronic EquipmentNot Available
CEDs000540X Ray Tubes?X-ray tubes are devices used to produce X-rays for various applications, including medical imaging and industrial inspections.Electrical & Electronic EquipmentNot Available
CEDs000544Fermentation Processes For Beer?Fermentation processes for beer involve the conversion of sugars into alcohol and carbon dioxide by yeast.Food, food processing & cookwareNot Available
CEDs000545Food Preservation?Food preservation often involves the use of synthetic chemicals, such as preservatives, flavor enhancers, and color additives, to extend shelf life and enhance the sensory qualities of food products.Food, food processing & cookwareNot Available
CEDs000579Manufacture Of Iron Or Steel?The manufacture of iron or steel involves various processes, including smelting, refining, and alloying, which can result in the release of synthetic chemicals and contaminants.Industrial manufacturing & chemical processingNot Available
CEDs000581Paper Making Machines?Paper making machines utilize various synthetic chemicals throughout the production process, including additives, coatings, and bleaching agents.Industrial manufacturing & chemical processingNot Available
CEDs000596Acaricides?Acaricides are synthetic chemicals specifically designed to target and control mite populations that can damage crops and plants.Agriculture & land managementNot Available
CEDs000600Herbicides And Algicides?Herbicides and algicides are synthetic chemicals primarily used to control unwanted plants and algae in various environments.Agriculture & land managementNot Available
CEDs000603Nematocides?Nematocides are synthetic chemicals specifically designed to control nematodes, which are microscopic roundworms that can cause significant damage to crops and plants.Agriculture & land managementNot Available
CEDs000605Pest Repellants?Pest repellents, often formulated from synthetic chemicals, are widely used to protect crops from insect infestations and other pests.Agriculture & land managementNot Available
CEDs000606Plant Growth Regulators?Plant Growth Regulators (PGRs) are synthetic chemicals designed to influence the growth and development of plants.Agriculture & land managementNot Available
CEDs000607Rodenticides(1)?Rodenticides are synthetic chemicals specifically formulated to control rodent populations, serving as a crucial tool in managing pests that can damage crops and spread diseases.Agriculture & land managementNot Available
CEDs000608Rodenticides?Rodenticides are chemical substances specifically designed to control rodent populations by causing death through various mechanisms, including anticoagulation or neurotoxicity.Agriculture & land managementNot Available
CEDs000610Aftersun Products?Aftersun products are designed to soothe and hydrate the skin after sun exposure, often containing various synthetic chemicals such as emollients, preservatives, and fragrances.Personal care & cosmeticsNot Available
CEDs000632Apparel?Apparel production often involves the use of various synthetic chemicals, including dyes, finishing agents, and preservatives.Textiles, leather & furnishingsNot Available
CEDs000642Footwear?Footwear production often involves the use of various synthetic chemicals, such as adhesives, dyes, and treatments, which can contribute to environmental contamination.Textiles, leather & furnishingsNot Available
CEDs000652Ropes?Ropes manufactured from synthetic fibers, such as polypropylene, nylon, and polyester, are widely used in various applications, including marine, construction, and outdoor activities.Textiles, leather & furnishingsNot Available
CEDs000662Yarns Or Threads?Yarns or threads used in textiles can be a source of synthetic chemical contamination due to the production processes and treatments they undergo.Textiles, leather & furnishingsNot Available
CEDs000671Airplanes And Helicopters?Airplanes and helicopters are significant sources of synthetic chemical contamination primarily through the use of aviation fuels, lubricants, and de-icing agents.Aviation & AerospaceNot Available
CEDs000673Unmanned Aerial Vehicles?Unmanned Aerial Vehicles (UAVs), commonly known as drones, utilize various synthetic chemicals in their manufacturing, operation, and maintenance processes.Aviation & AerospaceNot Available
CEDs000679Phosphatic Fertilisers?Phosphatic fertilizers are synthetic chemical products primarily composed of phosphorus, which is essential for plant growth.Agriculture & land managementNot Available
CEDs000685Ceramics?Ceramics can be a source of synthetic chemical contamination through various additives and processing agents used in their production.Building & ConstructionNot Available
CEDs000693Silica Glass?Silica glass, primarily composed of silicon dioxide (SiO2), is widely used in various applications, including windows, glass facades, and insulation materials.Building & ConstructionNot Available
CEDs000696Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.Industrial manufacturing & chemical processingNot Available
CEDs000735Explosives?Explosives are chemical compounds or mixtures designed to undergo rapid decomposition, releasing energy in the form of gas and heat.Defense & military infrastructureNot Available
CEDs000739Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.Paper, pulp & fiber productsNot Available
CEDs000740Paper?Paper production involves the processing of wood fibers and the use of various chemicals, which can lead to synthetic chemical contamination.Paper, pulp & fiber productsNot Available
CEDs000741Pigment Pastes?Pigment pastes are concentrated dispersions of pigments used to impart color and properties to materials.Paper, pulp & fiber productsNot Available
CEDs000742Leather Tanning?Leather tanning is a process that transforms raw animal hides into durable leather through the application of various chemicals, including chromium salts, aldehydes, and vegetable tannins.Textiles, leather & furnishingsNot Available
CEDs000744Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.Wastewater, sanitation & biosolidsNot Available
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureAdenosine receptor A3P28647Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.487
Applicability Domain
0.548
Statistical Significance
0.0022
Supporting Reference Compounds
71
E-value
16.9711
Click to view 3D structureAdenosine receptor A1P25099Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.48
Applicability Domain
0.548
Statistical Significance
0.0038
Supporting Reference Compounds
221
E-value
29.8163
Adenosine receptor A3 structureClick to view 3D structureAdenosine receptor A3P0DMS8HumansPredicted (SEA)
Prediction Confidence Score
0.472
Applicability Domain
0.548
Statistical Significance
0.0045
Supporting Reference Compounds
391
E-value
35.2657
Click to view 3D structureAdenosine receptor A2aP30543Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.458
Applicability Domain
0.548
Statistical Significance
0.0044
Supporting Reference Compounds
174
E-value
34.3315
Adenosine receptor A2a structureClick to view 3D structureAdenosine receptor A2aP29274HumansPredicted (SEA)
Prediction Confidence Score
0.425
Applicability Domain
0.443
Statistical Significance
0.0065
Supporting Reference Compounds
303
E-value
50.6798
Adenosine receptor A1 structureClick to view 3D structureAdenosine receptor A1P30542HumansPredicted (SEA)
Prediction Confidence Score
0.421
Applicability Domain
0.443
Statistical Significance
0.0063
Supporting Reference Compounds
302
E-value
49.4343
Click to view 3D structureAdenosine receptor A1P28190Bos taurusPredicted (SEA)
Prediction Confidence Score
0.394
Applicability Domain
0.413
Statistical Significance
0.0035
Supporting Reference Compounds
72
E-value
27.4808
Adenosine receptor A2b structureClick to view 3D structureAdenosine receptor A2bP29275HumansPredicted (SEA)
Prediction Confidence Score
0.384
Applicability Domain
0.408
Statistical Significance
0.007
Supporting Reference Compounds
187
E-value
54.6502
Cyclin-dependent kinase 2 structureClick to view 3D structureCyclin-dependent kinase 2P24941HumansPredicted (SEA)
Prediction Confidence Score
0.365
Applicability Domain
0.456
Statistical Significance
0.032
Supporting Reference Compounds
1029
E-value
248.884
Cyclin-dependent kinase 1 structureClick to view 3D structureCyclin-dependent kinase 1P06493HumansPredicted (SEA)
Prediction Confidence Score
0.365
Applicability Domain
0.456
Statistical Significance
0.0207
Supporting Reference Compounds
715
E-value
160.992
Peroxisome proliferator-activated receptor delta structureClick to view 3D structurePeroxisome proliferator-activated receptor deltaQ03181HumansPredicted (SEA)
Prediction Confidence Score
0.362
Applicability Domain
0.418
Statistical Significance
0.0031
Supporting Reference Compounds
89
E-value
24.289
Click to view 3D structureAdenosine receptor A3Q61618Mus musculusPredicted (SEA)
Prediction Confidence Score
0.36
Applicability Domain
0.408
Statistical Significance
0.0033
Supporting Reference Compounds
72
E-value
25.7681
Click to view 3D structureAdenosine receptor A1Q60612Mus musculusPredicted (SEA)
Prediction Confidence Score
0.36
Applicability Domain
0.408
Statistical Significance
0.0033
Supporting Reference Compounds
51
E-value
25.7681
Click to view 3D structureAdenosine receptor A3O02667Oryctolagus cuniculusPredicted (SEA)
Prediction Confidence Score
0.354
Applicability Domain
0.397
Statistical Significance
0.0012
Supporting Reference Compounds
2
E-value
9.10836
NEDD8-activating enzyme E1 catalytic subunit structureClick to view 3D structureNEDD8-activating enzyme E1 catalytic subunitQ8TBC4HumansPredicted (SEA)
Prediction Confidence Score
0.351
Applicability Domain
0.486
Statistical Significance
6.70e-04
Supporting Reference Compounds
3
E-value
5.2159
Click to view 3D structureAdenosine receptor A1P34970Oryctolagus cuniculusPredicted (SEA)
Prediction Confidence Score
0.348
Applicability Domain
0.397
Statistical Significance
0.0012
Supporting Reference Compounds
3
E-value
9.6533
Receptor-type tyrosine-protein kinase FLT3 structureClick to view 3D structureReceptor-type tyrosine-protein kinase FLT3P36888HumansPredicted (SEA)
Prediction Confidence Score
0.348
Applicability Domain
0.456
Statistical Significance
0.0579
Supporting Reference Compounds
1274
E-value
450.825
5-hydroxytryptamine receptor 2B structureClick to view 3D structure5-hydroxytryptamine receptor 2BP41595HumansPredicted (SEA)
Prediction Confidence Score
0.347
Applicability Domain
0.408
Statistical Significance
0.0198
Supporting Reference Compounds
686
E-value
154.064
Adenylate cyclase type 2 structureClick to view 3D structureAdenylate cyclase type 2P26769Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.345
Applicability Domain
0.413
Statistical Significance
5.50e-04
Supporting Reference Compounds
6
E-value
4.28171
Sigma non-opioid intracellular receptor 1 structureClick to view 3D structureSigma non-opioid intracellular receptor 1Q99720HumansPredicted (SEA)
Prediction Confidence Score
0.345
Applicability Domain
0.382
Statistical Significance
0.0283
Supporting Reference Compounds
562
E-value
220.547
Click to view 3D structureAdenosine receptor A2aP46616Cavia porcellusPredicted (SEA)
Prediction Confidence Score
0.34
Applicability Domain
0.384
Statistical Significance
0.0035
Supporting Reference Compounds
27
E-value
27.3251
Cyclin-dependent kinase 5 structureClick to view 3D structureCyclin-dependent kinase 5Q00535HumansPredicted (SEA)
Prediction Confidence Score
0.34
Applicability Domain
0.364
Statistical Significance
0.0377
Supporting Reference Compounds
779
E-value
293.258
Click to view 3D structureAdenosine receptor A1P49892Gallus gallusPredicted (SEA)
Prediction Confidence Score
0.339
Applicability Domain
0.382
Statistical Significance
0.0028
Supporting Reference Compounds
6
E-value
21.4864
Click to view 3D structureAdenosine receptor A2aQ60613Mus musculusPredicted (SEA)
Prediction Confidence Score
0.337
Applicability Domain
0.408
Statistical Significance
0.0024
Supporting Reference Compounds
18
E-value
18.7617
5-hydroxytryptamine receptor 2C structureClick to view 3D structure5-hydroxytryptamine receptor 2CP28335HumansPredicted (SEA)
Prediction Confidence Score
0.334
Applicability Domain
0.408
Statistical Significance
0.0331
Supporting Reference Compounds
823
E-value
257.447
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDHMDB0245639
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID15953
ChEBI IDNot Available
PubChem Compound ID16834
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available