trans-zeatin riboside triphosphate (CHEM042430)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-27 02:02:40 UTC
Update Date2016-11-09 01:22:40 UTC
Accession NumberCHEM042430
Identification
Common Nametrans-zeatin riboside triphosphate
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
trans-Zeatin riboside triphosphoric acidGenerator
Chemical FormulaC15H21N5O14P3
Average Molecular Mass588.277 g/mol
Monoisotopic Mass588.031 g/mol
CAS Registry NumberNot Available
IUPAC Name{[(3,4-dihydroxy-5-{6-[(4-hydroxy-3-methylbut-2-en-1-yl)amino]-9H-purin-9-yl}oxolan-2-yl)methyl phosphonato]oxy}(hydrogen phosphonatooxy)phosphinate
Traditional Name[(3,4-dihydroxy-5-{6-[(4-hydroxy-3-methylbut-2-en-1-yl)amino]purin-9-yl}oxolan-2-yl)methyl phosphonato]oxy(hydrogen phosphonatooxy)phosphinate
SMILESCC(CO)=CCNC1=NC=NC2=C1N=CN2C1OC(COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)C(O)C1O
InChI IdentifierInChI=1S/C15H24N5O14P3/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(23)11(22)9(32-15)5-31-36(27,28)34-37(29,30)33-35(24,25)26/h2,6-7,9,11-12,15,21-23H,3-5H2,1H3,(H,27,28)(H,29,30)(H,16,17,18)(H2,24,25,26)/p-3
InChI KeyAOFQQLZNDSBFLN-UHFFFAOYSA-K
Chemical Taxonomy
Description belongs to the class of organic compounds known as purine ribonucleoside triphosphates. These are purine ribobucleotides with a triphosphate group linked to the ribose moiety.
KingdomOrganic compounds
Super ClassNucleosides, nucleotides, and analogues
ClassPurine nucleotides
Sub ClassPurine ribonucleotides
Direct ParentPurine ribonucleoside triphosphates
Alternative Parents
Substituents
  • Purine ribonucleoside triphosphate
  • Purine ribonucleoside monophosphate
  • Pentose phosphate
  • Pentose-5-phosphate
  • Glycosyl compound
  • N-glycosyl compound
  • 6-alkylaminopurine
  • 6-aminopurine
  • Monosaccharide phosphate
  • Imidazopyrimidine
  • Purine
  • Aminopyrimidine
  • Secondary aliphatic/aromatic amine
  • Imidolactam
  • Alkyl phosphate
  • Pyrimidine
  • Monosaccharide
  • N-substituted imidazole
  • Phosphoric acid ester
  • Organic phosphoric acid derivative
  • Azole
  • Tetrahydrofuran
  • Imidazole
  • Heteroaromatic compound
  • Secondary alcohol
  • Azacycle
  • Secondary amine
  • Oxacycle
  • Organoheterocyclic compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxide
  • Primary alcohol
  • Hydrocarbon derivative
  • Alcohol
  • Organic oxygen compound
  • Organic nitrogen compound
  • Amine
  • Organopnictogen compound
  • Organic anion
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
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 Solubility3.73 g/LALOGPS
logP0.02ALOGPS
logP-5.6ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)0.9ChemAxon
pKa (Strongest Basic)4.86ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count15ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area293.86 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity118.84 m³·mol⁻¹ChemAxon
Polarizability49.39 ųChemAxon
Number of Rings3ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
SpectraNot Available
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 IDHMDB0304509
FooDB IDFDB031217
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available