DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 00:01:37 UTC
Update Date	2025-03-21 18:06:56 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00065995
Frequency	46.3
Structure
Chemical Formula	C₁₇H₂₀F₃N₅O₈S
Molecular Mass	511.0985
SMILES	O=C(O)CC(Nc1nc(SCCC(F)(F)F)nc2c1ncn2C1OC(CO)C(O)C1O)C(=O)O
InChI Key	VUQZIEHXDVVFFK-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 acids amino acids aspartic acid and derivatives azacyclic compounds carbonyl compounds carboxylic acids dicarboxylic acids and derivatives heteroaromatic compounds hydrocarbon derivatives imidazoles imidolactams monosaccharides n-substituted imidazoles organic oxides organofluorides organopnictogen compounds oxacyclic compounds primary alcohols purines and purine derivatives pyrimidines and pyrimidine derivatives secondary alcohols secondary alkylarylamines sulfenyl compounds tetrahydrofurans
Substituents	carbonyl group carboxylic acid amino acid or derivatives amino acid monosaccharide alpha-amino acid or derivatives imidazopyrimidine alkylarylthioether organosulfur compound carboxylic acid derivative organohalogen compound aryl thioether pyrimidine saccharide organic oxide aromatic heteropolycyclic compound imidazole organonitrogen compound alpha-amino acid organopnictogen compound alkyl halide primary alcohol imidolactam organoheterocyclic compound azole n-substituted imidazole alcohol sulfenyl compound azacycle tetrahydrofuran alkyl fluoride organofluoride purine nucleoside heteroaromatic compound secondary amine secondary aliphatic/aromatic amine oxacycle organic oxygen compound thioether aspartic acid or derivatives secondary alcohol dicarboxylic acid or derivatives hydrocarbon derivative purine organic nitrogen compound organooxygen compound amine

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