DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-20 23:42:40 UTC
Update Date	2025-03-21 17:59:29 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00021282
Frequency	188.3
Structure
Chemical Formula	C₁₅H₂₂N₆O₅S
Molecular Mass	398.1372
SMILES	Nc1ncnc2c1ncn2C1OC(CSCCCC(N)C(=O)O)C(O)C1O
InChI Key	DJESNFCXPVEFAF-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 azacyclic compounds 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 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 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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