DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 15:22:55 UTC
Update Date	2025-03-25 01:02:05 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02253700
Frequency	0.5
Structure
Chemical Formula	C₁₆H₂₂N₆O₇S
Molecular Mass	442.1271
SMILES	Nc1ncnc2c1ncn2C1OC(CSCCC(=O)NC(CO)C(=O)O)C(O)C1O
InChI Key	WOXBNPVXKBBHFJ-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 amino acids amino acids azacyclic compounds beta hydroxy acids and derivatives carbonyl compounds carboxylic acids dialkylthioethers heteroaromatic compounds hydrocarbon derivatives imidazoles imidolactams monocarboxylic acids and derivatives monosaccharides n-acyl-alpha amino acids n-substituted imidazoles organic oxides organopnictogen compounds oxacyclic compounds primary alcohols primary amines purines and purine derivatives pyrimidines and pyrimidine derivatives secondary alcohols secondary carboxylic acid amides serine and derivatives sulfenyl compounds tetrahydrofurans
Substituents	carboxylic acid amino acid or derivatives monosaccharide alpha-amino acid or derivatives imidazopyrimidine beta-hydroxy acid saccharide organonitrogen compound alpha-amino acid organoheterocyclic compound n-acyl-alpha amino acid or derivatives alcohol sulfenyl compound azacycle n-acyl-alpha-amino acid dialkylthioether heteroaromatic compound secondary carboxylic acid amide thioether hydrocarbon derivative primary amine amine carbonyl group amino acid organosulfur compound carboxylic acid derivative pyrimidine organic oxide 5'-s-alkylthio-5'-deoxyribonucleoside aromatic heteropolycyclic compound imidazole organopnictogen compound primary alcohol imidolactam azole n-substituted imidazole tetrahydrofuran hydroxy acid carboxamide group oxacycle monocarboxylic acid or derivatives organic oxygen compound secondary alcohol purine organic nitrogen compound serine or derivatives organooxygen compound

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