DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-20 23:35:20 UTC
Update Date	2025-03-21 17:56:57 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00004633
Frequency	1287.7
Structure
Chemical Formula	C₁₄H₂₀N₆O₆S
Molecular Mass	400.1165
SMILES	Nc1nc2c(ncn2C2OC(CSCCC(N)C(=O)O)C(O)C2O)c(=O)[nH]1
InChI Key	OXDCUACAJOSCLE-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 hypoxanthines imidazoles lactams monoalkylamines monocarboxylic acids and derivatives monosaccharides n-substituted imidazoles organic oxides organopnictogen compounds oxacyclic compounds purines and purine derivatives pyrimidones secondary alcohols sulfenyl compounds tetrahydrofurans thia fatty acids vinylogous amides
Substituents	lactam carboxylic acid amino acid or derivatives monosaccharide alpha-amino acid or derivatives imidazopyrimidine saccharide organonitrogen compound alpha-amino acid hydroxy fatty acid organoheterocyclic compound 1,2-diol alcohol vinylogous amide sulfenyl compound azacycle dialkylthioether heteroaromatic compound thioether hypoxanthine hydrocarbon derivative primary aliphatic amine primary amine amine fatty acyl carbonyl group amino acid pyrimidone organosulfur compound carboxylic acid derivative pyrimidine organic oxide 5'-s-alkylthio-5'-deoxyribonucleoside aromatic heteropolycyclic compound imidazole organopnictogen compound azole n-substituted imidazole tetrahydrofuran oxacycle monocarboxylic acid or derivatives thia fatty acid organic oxygen compound secondary alcohol purine organic nitrogen compound organooxygen compound

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