DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-20 23:55:48 UTC
Update Date	2025-03-21 18:04:42 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00052354
Frequency	62.2
Structure
Chemical Formula	C₁₅H₂₀N₆O₆S
Molecular Mass	412.1165
SMILES	CC(=O)NC(CSCC1OC(n2cnc3c(N)ncnc32)C(O)C1O)C(=O)O
InChI Key	RXJTWOOEOZWAKL-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 acetamides alpha amino acids amino acids azacyclic compounds carbonyl compounds carboxylic acids cysteine and derivatives dialkylthioethers heteroaromatic compounds hydrocarbon derivatives imidazoles imidolactams monocarboxylic acids and derivatives monosaccharides n-acyl-alpha amino acids n-substituted imidazoles organic oxides organopnictogen compounds oxacyclic compounds primary amines 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 saccharide organonitrogen compound alpha-amino acid organoheterocyclic compound acetamide 1,2-diol n-acyl-alpha amino acid or derivatives alcohol sulfenyl compound azacycle n-acyl-alpha-amino acid dialkylthioether heteroaromatic compound secondary carboxylic acid amide thioether cysteine or derivatives hydrocarbon derivative primary amine amine carbonyl group amino acid 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 oxacycle monocarboxylic acid or derivatives organic oxygen compound secondary alcohol purine organic nitrogen compound organooxygen compound

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