N-Benzyl-9-(tetrahydro-2H-pyran-2-yl)adenine (CHEM011049)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 03:32:01 UTC
Update Date2016-11-09 01:14:19 UTC
Accession NumberCHEM011049
Identification
Common NameN-Benzyl-9-(tetrahydro-2H-pyran-2-yl)adenine
ClassSmall Molecule
Description
Contaminant Sources
  • HPV EPA Chemicals
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D 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
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot 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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-002f-9081000000-6c94d5be1b9dfc9c89dcSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
LC-MS/MSLC-MS/MS Spectrum - 45V, Positivesplash10-002f-9040000000-16562d1fd7d85f2b6b2bSpectrum
LC-MS/MSLC-MS/MS Spectrum - 60V, Positivesplash10-0006-9000000000-f76d5a13d5019a2a70eeSpectrum
LC-MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-004i-1090000000-3b0d0ed034e5c7298839Spectrum
LC-MS/MSLC-MS/MS Spectrum - 15V, Positivesplash10-004i-0091000000-c437311e20803c0e33dfSpectrum
LC-MS/MSLC-MS/MS Spectrum - 75V, Positivesplash10-0006-9000000000-5a5991f1da730a2c8155Spectrum
LC-MS/MSLC-MS/MS Spectrum - 90V, Positivesplash10-0006-9000000000-257e7b73a52656789080Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-2091000000-33ee3c927f4e10700623Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004l-7390000000-579a6f7d82c90746584eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9200000000-a06ddf36c409368998b2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0159000000-80830ccf72325db3e927Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05fr-2291000000-7ccd299d9541f2514f1bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-2920000000-c83e8b761603ea5eb342Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01t9-0094000000-4d1864b5657b7c9b4988Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-2091000000-ae175e0b9d9eb87da557Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9321000000-08a02c69aba8db2745e8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0019000000-238f9929f58362941e6eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0193000000-1c86164b61b567469ff2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00si-0920000000-33d12bd8d4227b5b3fe1Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
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