Showing Compound Card for Methylthiazolopyrimidine (CDB005760)

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Record Information
Version1.0
Created at2020-04-27 16:52:59 UTC
Updated at2021-01-04 18:49:14 UTC
CannabisDB IDCDB005760
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameMethylthiazolopyrimidine
DescriptionThiazolo[5,4-d]pyrimidine, 5-methyl- or 5-methyl-[1,3]thiazolo[5,4-d]pyrimidine is a methylated derivative of thiazolopyrimidine. It belongs to the class of organic compounds known as 1,3-thiazolo[5,4-d]pyrimidines. These are aromatic heteropolycyclic compounds containing a 1,3-thiazolo[5,4-d]pyrimidine ring system, which consists of a 1,3-thiazole ring fused to but not sharing a nitrogen atom with a pyrimidine ring. Thiazole is 5-membered ring consisting of three carbon atoms and one sulfur atom and one nitrogen atom. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. Thiazolo[5,4-d]pyrimidine, 5-methyl- is one of several structural isomers of methylthiazolopyrimidine wherein the methyl group is substituted at different positions of thiazolopyrimidine. Methylthiazolopyrimidines are found in cannabis smoke. Thiazolo[5,4-d]pyrimidine, 5-methyl- is formed during the combustion of cannabis ( Ref:DOI ).
Structure
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MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
Chemical FormulaC6H5N3S
Average Molecular Weight151.19
Monoisotopic Molecular Weight151.0204
IUPAC Name5-methyl-[1,3]thiazolo[5,4-d]pyrimidine
Traditional Name5-methyl-[1,3]thiazolo[5,4-d]pyrimidine
CAS Registry Number13554-89-7
SMILES
CC1=NC=C2N=CSC2=N1
InChI Identifier
InChI=1S/C6H5N3S/c1-4-7-2-5-6(9-4)10-3-8-5/h2-3H,1H3
InChI KeyMMOQXBUGBFDEKS-UHFFFAOYSA-N
Chemical Taxonomy
ClassificationNot classified
Ontology
Not Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
logPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP1.08ALOGPS
logP0.97ChemAxon
logS-2.2ALOGPS
pKa (Strongest Basic)-0.73ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area38.67 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity38.37 m³·mol⁻¹ChemAxon
Polarizability14.63 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID514649
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound592016
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available