DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-20 23:49:54 UTC
Update Date	2025-03-21 18:02:29 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00038358
Frequency	91.3
Structure
Chemical Formula	C₁₅H₁₉N₅O₇S
Molecular Mass	413.1005
SMILES	CSCC1OC(n2cnc3c(NC(CC(=O)O)C(=O)O)ncnc32)C(O)C1O
InChI Key	YXXJSQMRPMHIRH-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	1,2-diols alpha amino acids amino acids aspartic acid and derivatives azacyclic compounds carbonyl compounds carboxylic acids dialkylthioethers dicarboxylic acids and derivatives heteroaromatic compounds hydrocarbon derivatives imidazoles imidolactams monosaccharides n-substituted imidazoles organic oxides organopnictogen compounds oxacyclic compounds 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 organosulfur compound carboxylic acid derivative pyrimidine saccharide organic oxide 5'-s-alkylthio-5'-deoxyribonucleoside aromatic heteropolycyclic compound imidazole organonitrogen compound alpha-amino acid organopnictogen compound imidolactam organoheterocyclic compound azole 1,2-diol n-substituted imidazole alcohol sulfenyl compound azacycle tetrahydrofuran dialkylthioether 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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