DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 00:27:26 UTC
Update Date	2025-03-21 18:40:00 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00128114
Frequency	19.9
Structure
Chemical Formula	C₁₅H₂₁N₅O₆S₂
Molecular Mass	431.0933
SMILES	CSCCNc1nc(SCC(=O)O)nc2c1ncn2C1OC(CO)C(O)C1O
InChI Key	OJVJLGCFZPQXOH-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	alkylarylthioethers amino acids azacyclic compounds carbonyl compounds carboxylic acids dialkylthioethers heteroaromatic compounds hydrocarbon derivatives imidazoles imidolactams monocarboxylic acids and derivatives monosaccharides n-substituted imidazoles organic oxides 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 imidazopyrimidine alkylarylthioether organosulfur compound carboxylic acid derivative aryl thioether pyrimidine saccharide organic oxide aromatic heteropolycyclic compound imidazole organonitrogen compound organopnictogen compound primary alcohol imidolactam organoheterocyclic compound azole n-substituted imidazole alcohol sulfenyl compound azacycle tetrahydrofuran dialkylthioether purine nucleoside heteroaromatic compound secondary amine secondary aliphatic/aromatic amine oxacycle monocarboxylic acid or derivatives organic oxygen compound thioether secondary alcohol hydrocarbon derivative purine organic nitrogen compound organooxygen compound amine

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