Showing metabocard for Dihydrozeatin (BMDB0012215)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-10-03 18:34:18 UTC
Update Date2020-04-22 15:49:05 UTC
BMDB IDBMDB0012215
Secondary Accession Numbers
  • BMDB12215
Metabolite Identification
Common NameDihydrozeatin
DescriptionDihydrozeatin 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. Dihydrozeatin is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
2-Methyl-4-(1H-purin-6-ylamino)butan-1-olKegg
N6-(4-Hydroxyisopentanyl)adenineKegg
(2S)-2-Methyl-4-[(7H-purin-6-yl)amino]butan-1-olHMDB
2-Methyl-4-(9H-purin-6-ylamino)-1-butanolHMDB
6-(4-Hydroxy-3-methylbutylamino)purineHMDB
DihydrozeatinHMDB
Chemical FormulaC10H15N5O
Average Molecular Weight221.259
Monoisotopic Molecular Weight221.127660127
IUPAC Name(2S)-2-methyl-4-[(1H-purin-6-yl)amino]butan-1-ol
Traditional Name(2S)-2-methyl-4-(1H-purin-6-ylamino)butan-1-ol
CAS Registry Number23599-75-9
SMILES
C[C@H](CO)CCNC1=C2N=CN=C2N=CN1
InChI Identifier
InChI=1S/C10H15N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h5-7,16H,2-4H2,1H3,(H2,11,12,13,14,15)/t7-/m0/s1
InChI KeyXXFACTAYGKKOQB-ZETCQYMHSA-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
  • Imidazole
  • Heteroaromatic compound
  • Secondary amine
  • Azacycle
  • Organopnictogen compound
  • Organic oxygen compound
  • Primary alcohol
  • Organooxygen compound
  • Organonitrogen compound
  • Amine
  • Alcohol
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-0.32ALOGPS
logP-0.17ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)6.12ChemAxon
pKa (Strongest Basic)0.4ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area86.72 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity62.68 m³·mol⁻¹ChemAxon
Polarizability23.59 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-1910000000-2c44d76d8049cce66176View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00di-3090000000-d0594621bf682f553f72View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0fk9-0190000000-9da148fc74bac4927f18View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fri-7970000000-53333ba03fbcad33f9caView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4r-9300000000-4d55ebf6ff76a4da8699View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0290000000-d43f39bcfeb4026e1c2dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0089-1950000000-858a4cbec41610397ec6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-053r-4900000000-eb839866d7312665b719View in MoNA
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0012215
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB001400
KNApSAcK IDC00000093
Chemspider ID388705
KEGG Compound IDC02029
BioCyc IDCPD-332
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound439631
PDB IDNot Available
ChEBI ID17874
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available