DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 15:00:29 UTC
Update Date	2025-03-25 00:53:50 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02202349
Frequency	0.5
Structure
Chemical Formula	C₁₉H₂₈N₆O₇S₂
Molecular Mass	516.1461
SMILES	CSCCNc1nc(SCCC(NC(C)=O)C(=O)O)nc2c1ncn2C1OC(CO)C(O)C1O
InChI Key	CXZNBGHMTUWOOL-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	nucleosides, nucleotides, and analogues
Class	purine nucleosides
Subclass	purine nucleosides
Direct Parent	purine nucleosides
Geometric Descriptor	aromatic heteropolycyclic compounds
Alternative Parents	acetamides alkylarylthioethers alpha amino acids amino acids azacyclic compounds carbonyl compounds carboxylic acids dialkylthioethers fatty acyls heteroaromatic compounds hydrocarbon derivatives hydroxy fatty acids imidazoles imidolactams monocarboxylic acids and derivatives monosaccharides n-acyl-alpha amino acids n-substituted imidazoles organic oxides organopnictogen compounds oxacyclic compounds primary alcohols purines and purine derivatives pyrimidines and pyrimidine derivatives secondary alcohols secondary alkylarylamines secondary carboxylic acid amides sulfenyl compounds tetrahydrofurans thia fatty acids
Substituents	carboxylic acid amino acid or derivatives monosaccharide alpha-amino acid or derivatives imidazopyrimidine aryl thioether saccharide organonitrogen compound alpha-amino acid hydroxy fatty acid organoheterocyclic compound acetamide n-acyl-alpha amino acid or derivatives alcohol sulfenyl compound azacycle n-acyl-alpha-amino acid dialkylthioether purine nucleoside heteroaromatic compound secondary aliphatic/aromatic amine secondary carboxylic acid amide thioether hydrocarbon derivative amine fatty acyl carbonyl group amino acid alkylarylthioether organosulfur compound carboxylic acid derivative pyrimidine organic oxide aromatic heteropolycyclic compound imidazole organopnictogen compound primary alcohol imidolactam azole n-substituted imidazole tetrahydrofuran secondary amine carboxamide group oxacycle monocarboxylic acid or derivatives thia fatty acid organic oxygen compound secondary alcohol purine organic nitrogen compound organooxygen compound

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