DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-20 23:52:31 UTC
Update Date	2025-03-21 18:03:29 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00044587
Frequency	75.8
Structure
Chemical Formula	C₁₄H₂₁N₇O₅S
Molecular Mass	399.1325
SMILES	Nc1nc(N)c2ncn(C3OC(CSCCC(N)C(=O)O)C(O)C3O)c2n1
InChI Key	IXEQEZXTQSZZMM-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 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 oxacycle monocarboxylic acid or derivatives thia fatty acid organic oxygen compound thioether secondary alcohol hydrocarbon derivative primary aliphatic amine primary amine purine organic nitrogen compound amine organooxygen compound

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