DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 14:38:24 UTC
Update Date	2025-03-25 00:45:55 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02152080
Frequency	0.5
Structure
Chemical Formula	C₁₇H₂₁F₃N₆O₇S
Molecular Mass	510.1145
SMILES	NC(CC(=O)O)C(=O)Nc1nc(SCCC(F)(F)F)nc2c1ncn2C1OC(CO)C(O)C1O
InChI Key	JQLPLZMDURGNNR-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	nucleosides, nucleotides, and analogues
Class	purine nucleosides
Subclass	purine nucleosides
Direct Parent	purine nucleosides
Geometric Descriptor	aromatic heteropolycyclic compounds
Alternative Parents	alkyl fluorides alkylarylthioethers alpha amino acid amides alpha amino acids aspartic acid and derivatives azacyclic compounds carbonyl compounds carboxylic acids fatty amides heteroaromatic compounds hydrocarbon derivatives imidazoles imidolactams monoalkylamines monocarboxylic acids and derivatives monosaccharides n-arylamides n-substituted imidazoles organic oxides organofluorides organopnictogen compounds oxacyclic compounds primary alcohols purines and purine derivatives pyrimidines and pyrimidine derivatives secondary alcohols secondary carboxylic acid amides sulfenyl compounds tetrahydrofurans
Substituents	carboxylic acid monosaccharide alpha-amino acid or derivatives imidazopyrimidine aryl thioether saccharide organonitrogen compound alpha-amino acid organoheterocyclic compound alcohol sulfenyl compound alpha-amino acid amide azacycle alkyl fluoride purine nucleoside heteroaromatic compound secondary carboxylic acid amide thioether aspartic acid or derivatives hydrocarbon derivative primary aliphatic amine fatty acyl carbonyl group fatty amide n-arylamide alkylarylthioether organosulfur compound carboxylic acid derivative organohalogen compound pyrimidine organic oxide aromatic heteropolycyclic compound imidazole organopnictogen compound alkyl halide primary alcohol imidolactam azole n-substituted imidazole tetrahydrofuran organofluoride carboxamide group oxacycle monocarboxylic acid or derivatives organic oxygen compound secondary alcohol purine organic nitrogen compound organooxygen compound

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