DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 14:53:09 UTC
Update Date	2025-03-25 00:51:14 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02185653
Frequency	0.5
Structure
Chemical Formula	C₁₈H₂₅N₇O₉S
Molecular Mass	515.1434
SMILES	Nc1nc(NC(CC(=O)O)C(=O)O)c2ncn(C3OC(CSCCC(N)C(=O)O)C(O)C3O)c2n1
InChI Key	CQPLRPKYVHXADU-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 aspartic acid and derivatives azacyclic compounds carbonyl compounds carboxylic acids dialkylthioethers fatty acyls heteroaromatic compounds hydrocarbon derivatives hydroxy fatty acids imidazoles imidolactams monoalkylamines 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 tricarboxylic acids and derivatives
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 1,2-diol alcohol sulfenyl compound azacycle dialkylthioether heteroaromatic compound secondary aliphatic/aromatic amine thioether aspartic acid or derivatives hydrocarbon derivative primary aliphatic amine primary amine amine fatty acyl carbonyl group amino acid tricarboxylic acid or derivatives 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 secondary amine oxacycle thia fatty acid organic oxygen compound secondary alcohol purine organic nitrogen compound organooxygen compound

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