DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 00:23:42 UTC
Update Date	2025-03-21 18:38:10 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00119304
Frequency	21.8
Structure
Chemical Formula	C₁₇H₂₆N₆O₅S₂
Molecular Mass	458.1406
SMILES	CSCCNc1ncnc2c1ncn2C1OC(CSCCC(N)C(=O)O)C(O)C1O
InChI Key	KOTBUWVGSGFSEZ-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 fatty acyls heteroaromatic compounds hydrocarbon derivatives hydroxy fatty acids 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 secondary alkylarylamines sulfenyl compounds tetrahydrofurans thia fatty acids
Substituents	fatty acyl 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 hydroxy fatty acid 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 monocarboxylic acid or derivatives thia fatty acid organic oxygen compound thioether secondary alcohol hydrocarbon derivative primary aliphatic amine purine organic nitrogen compound organooxygen compound amine

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