DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 00:09:26 UTC
Update Date	2025-03-21 18:31:13 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00084781
Frequency	33.8
Structure
Chemical Formula	C₁₇H₂₆N₆O₆S₂
Molecular Mass	474.1355
SMILES	CSCCNc1nc(SCCC(N)C(=O)O)nc2c1ncn2C1OC(CO)C(O)C1O
InChI Key	JQSMZZLKZXVZIU-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 alpha amino acids amino acids azacyclic compounds carbonyl compounds carboxylic acids dialkylthioethers fatty acyls heteroaromatic compounds hydrocarbon derivatives hydroxy fatty acids imidazoles imidolactams monoalkylamines 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 thia fatty acids
Substituents	fatty acyl carbonyl group carboxylic acid amino acid or derivatives amino acid monosaccharide alpha-amino acid or derivatives imidazopyrimidine alkylarylthioether organosulfur compound carboxylic acid derivative aryl thioether pyrimidine saccharide organic oxide aromatic heteropolycyclic compound imidazole organonitrogen compound alpha-amino acid organopnictogen compound hydroxy fatty acid 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 thia fatty acid organic oxygen compound thioether secondary alcohol hydrocarbon derivative primary aliphatic amine purine organic nitrogen compound organooxygen compound amine

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