DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-20 23:45:18 UTC
Update Date	2025-03-21 18:00:27 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00027363
Frequency	138.8
Structure
Chemical Formula	C₁₆H₂₂N₆O₆S
Molecular Mass	426.1322
SMILES	CC(=O)NC(CCSCC1OC(n2cnc3c(N)ncnc32)C(O)C1O)C(=O)O
InChI Key	BMZNDJIZTLRRPT-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 acetamides alpha amino acids amino acids azacyclic compounds carbonyl compounds carboxylic acids dialkylthioethers fatty acyls heteroaromatic compounds hydrocarbon derivatives hydroxy fatty acids imidazoles imidolactams monocarboxylic acids and derivatives monosaccharides n-acyl-alpha amino acids n-substituted imidazoles organic oxides organopnictogen compounds oxacyclic compounds primary amines purines and purine derivatives pyrimidines and pyrimidine derivatives secondary alcohols secondary carboxylic acid amides sulfenyl compounds tetrahydrofurans thia fatty acids
Substituents	carboxylic acid amino acid or derivatives monosaccharide alpha-amino acid or derivatives imidazopyrimidine saccharide organonitrogen compound alpha-amino acid hydroxy fatty acid organoheterocyclic compound acetamide 1,2-diol 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 fatty acyl carbonyl group amino acid organosulfur compound carboxylic acid derivative pyrimidine organic oxide 5'-s-alkylthio-5'-deoxyribonucleoside aromatic heteropolycyclic compound imidazole organopnictogen compound imidolactam azole n-substituted imidazole tetrahydrofuran carboxamide group oxacycle monocarboxylic acid or derivatives thia fatty acid organic oxygen compound secondary alcohol purine organic nitrogen compound organooxygen compound

Showing information for DMID00027363