DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 00:07:30 UTC
Update Date	2025-03-21 18:29:55 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00080236
Frequency	36.3
Structure
Chemical Formula	C₁₃H₁₅F₃N₅O₆PS
Molecular Mass	457.0433
SMILES	Nc1nc(SCCC(F)(F)F)nc2c1ncn2C1OC2COP(=O)(O)OC2C1O
InChI Key	DXPQALITOPMUAF-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	nucleosides, nucleotides, and analogues
Class	purine nucleotides
Subclass	cyclic purine nucleotides
Direct Parent	3',5'-cyclic purine nucleotides
Geometric Descriptor	aromatic heteropolycyclic compounds
Alternative Parents	alkyl fluorides alkylarylthioethers azacyclic compounds heteroaromatic compounds hydrocarbon derivatives imidazoles imidolactams monosaccharides n-substituted imidazoles organic oxides organic phosphoric acids and derivatives organofluorides organopnictogen compounds oxacyclic compounds pentose phosphates primary amines purines and purine derivatives pyrimidines and pyrimidine derivatives secondary alcohols sulfenyl compounds tetrahydrofurans
Substituents	pentose phosphate monosaccharide imidazopyrimidine alkylarylthioether organosulfur compound organohalogen compound aryl thioether pyrimidine saccharide organic oxide aromatic heteropolycyclic compound imidazole organonitrogen compound organopnictogen compound alkyl halide imidolactam organoheterocyclic compound azole n-substituted imidazole alcohol sulfenyl compound azacycle tetrahydrofuran alkyl fluoride organofluoride heteroaromatic compound 3',5'-cyclic purine ribonucleotide oxacycle organic oxygen compound thioether secondary alcohol hydrocarbon derivative purine primary amine organic nitrogen compound organic phosphoric acid derivative amine organooxygen compound

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