4-methyl-5-(2-phosphonooxyethyl)thiazole (PAMDB110436)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 11:54:54 AM
Metabolite IDPAMDB110436
Identification
Name: 4-methyl-5-(2-phosphonooxyethyl)thiazole
Description:An organophosphate oxoanion arising from deprotonation of the phosphate OH groups of 4-methyl-5-(2-phosphonooxyethyl)thiazole; major species at pH 7.3.
Structure
Thumb
🔍MOLSDFPDBSMILESInChIView Structure
Synonyms:
  • 4-4-methyl-5-(2-phosphonooxyethyl)-thiazole
  • 4-methyl-5-(2-phosphoethyl)-thiazole
  • THZ-P
  • 4-methyl-5-(β-hydroxyethyl)thiazole phosphate
  • HET-P
Chemical Formula: C6H8NO4PS
Average Molecular Weight: 221.17
Monoisotopic Molecular Weight: 223.0068150146
InChI Key: OCYMERZCMYJQQO-UHFFFAOYSA-L
InChI: InChI=1S/C6H10NO4PS/c1-5-6(13-4-7-5)2-3-11-12(8,9)10/h4H,2-3H2,1H3,(H2,8,9,10)/p-2
CAS number: Not Available
IUPAC Name:2-(4-methyl-1,3-thiazol-5-yl)ethyl phosphate
Traditional IUPAC Name: Not Available
SMILES:CC1(N=CSC(CCOP([O-])(=O)[O-])=1)
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of organic compounds known as 4,5-disubstituted thiazoles. These are compounds containing a thiazole ring substituted at positions 4 and 5 only.
Kingdom Organic compounds
Super ClassOrganoheterocyclic compounds
Class Azoles
Sub ClassThiazoles
Direct Parent 4,5-disubstituted thiazoles
Alternative Parents
Substituents
  • 4,5-disubstituted 1,3-thiazole
  • Alkyl phosphate
  • Phosphoric acid ester
  • Organic phosphoric acid derivative
  • Heteroaromatic compound
  • Azacycle
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organic anion
  • Aromatic heteromonocyclic compound
Molecular Framework Aromatic heteromonocyclic compounds
External Descriptors
  • organophosphate oxoanion (CHEBI:58296)
  • a thiazole (THZ-P)
Physical Properties
State: Not Available
Charge:-2
Melting point: Not Available
Experimental Properties: Not Available
Predicted Properties
PropertyValueSource
3D Conformer25245616 PubChem
Molecular Weight221.167 g/molPubChem
XLogP3-0.4 PubChem
Hydrogen Bond Donor Count0 PubChem
Hydrogen Bond Acceptor Count6 PubChem
Rotatable Bond Count3 PubChem
Exact Mass220.991 g/molPubChem
Monoisotopic Mass220.991 g/molPubChem
Topological Polar Surface Area114 A^2PubChem
Heavy Atom Count13 PubChem
Formal Charge-2 PubChem
Complexity197 PubChem
Isotope Atom Count0 PubChem
Defined Atom Stereocenter Count0 PubChem
Undefined Atom Stereocenter Count0 PubChem
Defined Bond Stereocenter Count0 PubChem
Undefined Bond Stereocenter Count0 PubChem
Covalently-Bonded Unit Count1 PubChem
Biological Properties
Cellular Locations: Not Available
Reactions:
ATP + 4-methyl-5-(β-hydroxyethyl)thiazole → Hydrogen ion + ADP + 4-methyl-5-(2-phosphonooxyethyl)thiazole
Pathways:
Spectra
Spectra: Not Available
References
References: Not Available
Synthesis Reference: Not Available
Material Safety Data Sheet (MSDS) Not Available
External Links:
ResourceLink
ChEBI58296
IAF126043602
KEGGC04327
PubChem25245616