DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 14:53:20 UTC
Update Date	2025-03-25 00:51:18 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02186090
Frequency	0.5
Structure
Chemical Formula	C₁₉H₂₇N₇O₈S
Molecular Mass	513.1642
SMILES	Nc1ncnc2c1ncn2C1OC(CSCCC(NC(=O)C(N)CCC(=O)O)C(=O)O)C(O)C1O
InChI Key	BOPJBXHJOTYLPY-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 acid amides alpha amino acids amino acids azacyclic compounds carbonyl compounds carboxylic acids dialkylthioethers dicarboxylic acids and derivatives dipeptides glutamic acid and derivatives heteroaromatic compounds hydrocarbon derivatives hydroxy fatty acids imidazoles imidolactams monoalkylamines monosaccharides n-acyl amines n-acyl-alpha amino acids n-substituted imidazoles organic oxides organopnictogen compounds oxacyclic compounds 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 alpha peptide saccharide organonitrogen compound alpha-amino acid hydroxy fatty acid organoheterocyclic compound 1,2-diol n-acyl-alpha amino acid or derivatives alcohol sulfenyl compound alpha-amino acid amide azacycle n-acyl-alpha-amino acid dialkylthioether heteroaromatic compound glutamic acid or derivatives alpha-dipeptide secondary carboxylic acid amide thioether dicarboxylic acid or derivatives hydrocarbon derivative primary aliphatic amine primary amine amine fatty acyl carbonyl group amino acid fatty amide 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 n-acyl-amine oxacycle thia fatty acid organic oxygen compound secondary alcohol purine organic nitrogen compound organooxygen compound

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