Showing Compound Card for Kinetin (CDB005023)

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Record Information
Version1.0
Created at2020-04-17 19:01:27 UTC
Updated at2020-11-18 16:39:13 UTC
CannabisDB IDCDB005023
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameKinetin
DescriptionKinetin, also known as 6-furfuryladenine, 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. Kinetin is a very strong basic compound (based on its pKa). Kinetin is a cytokinin which are plant hormones promotes cell division and plant growth. While kinetin is used in tissue cultures to produce new plants, it is also found in cosmetic products as an anti-aging agents. Kinetin is expected to be in Cannabis as all living plants are known to produce and metabolize it.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
6-(Furfurylamino)purineChEBI
6-FurfuryladenineChEBI
N-FurfuryladenineChEBI
N(6)-(Furfurylamino)purineChEBI
N(6)-FurfuryladenineChEBI
6 FurfuryladenineMeSH
6 FurfurylaminopurineMeSH
6-FurfurylaminopurineMeSH
6-[(Furan-2-ylmethyl)amino]-9H-purineHMDB
Furan-2-ylmethyl-(9H-purin-6-yl)-aminHMDB
Furfuryl(purin-6-yl)amineHMDB
N-(2-Furanylmethyl)-1H-purin-6-amineHMDB
N-(2-Furylmethyl)-1H-purin-6-amineHMDB
N-(2-Furylmethyl)-9H-purin-6-amineHMDB
N-(2-Furylmethyl)-N-(9H-purin-6-yl)amineHMDB
N-1H-Purin-6-yl-2-furanmethanamineHMDB
N-Furfuryl-adenineHMDB
N6-(furfurylamino)PurineHMDB
N6-FurfuryladenineHMDB
Chemical FormulaC10H9N5O
Average Molecular Weight215.21
Monoisotopic Molecular Weight215.0807
IUPAC NameN-[(furan-2-yl)methyl]-7H-purin-6-amine
Traditional Name6 furfurylaminopurine
CAS Registry Number525-79-1
SMILES
C(NC1=NC=NC2=C1NC=N2)C1=CC=CO1
InChI Identifier
InChI=1S/C10H9N5O/c1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9/h1-3,5-6H,4H2,(H2,11,12,13,14,15)
InChI KeyQANMHLXAZMSUEX-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
  • Aminopyrimidine
  • Secondary aliphatic/aromatic amine
  • Pyrimidine
  • Imidolactam
  • Azole
  • Furan
  • Imidazole
  • Heteroaromatic compound
  • Secondary amine
  • Azacycle
  • Oxacycle
  • Organopnictogen compound
  • Organic oxygen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Disposition

Source:

Role

Industrial application:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point269–271 °CWikipedia
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
logPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP0.51ALOGPS
logP0.51ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)10.2ChemAxon
pKa (Strongest Basic)3.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area79.63 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity60.72 m³·mol⁻¹ChemAxon
Polarizability21.33 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSKinetin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-000i-5920000000-9c054dd26e75f6cde285Spectrum
Predicted GC-MSKinetin, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSKinetin, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - LC-ESI-qTof , Positivesplash10-0002-0900000000-10207f4b099aa327e9452017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-03di-0090000000-1c4689e9576e27bd1a052017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-03e9-0970000000-546f2f834e7b6b7cfe2b2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-001i-0900000000-56c01857b95c2c352e8f2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-001i-0900000000-5e1208b8b3b63160e22d2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-001i-1900000000-ffbe58f385a5d567f8602017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , negativesplash10-03di-0590000000-af07b2b8e7fbdea65fb72017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , negativesplash10-001i-0900000000-198b257593640a2a3d6b2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , negativesplash10-001i-0900000000-e8352f0ffbc6840b9b7d2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-014i-1090000000-41ad42056b51b72ce86a2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-001i-9110000000-43394feb6e4bdfeecb4d2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-001i-9000000000-ae066c9cd1bdc816afb52017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-0f89-9000000000-4ccae572aad078c08f522017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-014i-0290000000-b940cd29b82e850fbde22017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-014j-0950000000-23164321e4dbcf56bfc82017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-0002-0900000000-3bcaa7373b3d41fc3c532017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-014i-0090000000-39566aaa0d90cfa55b522017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-00lr-9470000000-5aff4f962e7ab520661d2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-001i-9100000000-f788a5e19f6a3220a46e2017-09-14View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0190000000-d713b4b70972971e54be2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014r-1960000000-908917113bf375d449f62016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-2900000000-9572aa2cc14d6cd8ddb12016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0290000000-fcbcb21f9afb93d71baa2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0970000000-427cc8637a57cc48cd2b2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-3900000000-3a9dcbf07675e324a99e2016-08-03View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0012245
DrugBank IDDB11336
Phenol Explorer Compound IDNot Available
FoodDB IDFDB028887
KNApSAcK IDC00001504
Chemspider ID3698
KEGG Compound IDC08272
BioCyc IDCPD-4609
BiGG IDNot Available
Wikipedia LinkKinetin
METLIN IDNot Available
PubChem Compound3830
PDB IDH35
ChEBI ID27407
References
General ReferencesNot Available