DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 00:21:59 UTC
Update Date	2025-03-21 18:37:20 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00115155
Frequency	22.9
Structure
Chemical Formula	C₁₆H₂₃N₇O₆S
Molecular Mass	441.1431
SMILES	Nc1ncnc2c1ncn2C1OC(CSCCC(N)C(=O)NCC(=O)O)C(O)C1O
InChI Key	QREBGXVPVTUMQN-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 acyl glycines alpha amino acid amides alpha amino acids amino acids azacyclic compounds carbonyl compounds carboxylic acids dialkylthioethers dipeptides heteroaromatic compounds hydrocarbon derivatives imidazoles imidolactams monoalkylamines monocarboxylic acids and derivatives monosaccharides n-acyl amines 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
Substituents	carboxylic acid amino acid or derivatives monosaccharide alpha-amino acid or derivatives imidazopyrimidine alpha peptide saccharide organonitrogen compound alpha-amino 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 n-acylglycine alpha-dipeptide secondary carboxylic acid amide thioether 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 monocarboxylic acid or derivatives organic oxygen compound secondary alcohol purine organic nitrogen compound organooxygen compound

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