DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 00:22:20 UTC
Update Date	2025-03-21 18:37:31 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00116001
Frequency	22.7
Structure
Chemical Formula	C₁₅H₂₂N₆O₆S
Molecular Mass	414.1322
SMILES	Nc1ncnc2c1ncn2C1OC(CSCCC(N)C(O)C(=O)O)C(O)C1O
InChI Key	RBVGVQGIFOVXHT-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	nucleosides, nucleotides, and analogues
Class	5'-deoxyribonucleosides
Subclass	5'-deoxy-5'-thionucleosides
Direct Parent	5'-s-alkylthio-5'-deoxyribonucleosides
Geometric Descriptor	aromatic heteropolycyclic compounds
Alternative Parents	alpha hydroxy acids and derivatives amino acids azacyclic compounds beta amino acids and derivatives carbonyl compounds carboxylic acids dialkylthioethers heteroaromatic compounds hydrocarbon derivatives imidazoles imidolactams monoalkylamines monocarboxylic acids and derivatives monosaccharides n-substituted imidazoles organic oxides organopnictogen compounds oxacyclic compounds purines and purine derivatives pyrimidines and pyrimidine derivatives secondary alcohols sulfenyl compounds tetrahydrofurans
Substituents	carbonyl group carboxylic acid amino acid or derivatives amino acid alpha-hydroxy acid monosaccharide imidazopyrimidine organosulfur compound carboxylic acid derivative pyrimidine saccharide organic oxide 5'-s-alkylthio-5'-deoxyribonucleoside aromatic heteropolycyclic compound imidazole organonitrogen compound organopnictogen compound imidolactam organoheterocyclic compound azole n-substituted imidazole alcohol sulfenyl compound azacycle tetrahydrofuran dialkylthioether heteroaromatic compound hydroxy acid beta amino acid or derivatives oxacycle monocarboxylic acid or derivatives organic oxygen compound thioether secondary alcohol hydrocarbon derivative primary aliphatic amine primary amine purine organic nitrogen compound amine organooxygen compound

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