DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 14:43:53 UTC
Update Date	2025-03-25 00:47:51 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02164440
Frequency	0.5
Structure
Chemical Formula	C₁₇H₂₂N₆O₇S
Molecular Mass	454.1271
SMILES	CC(N=C(CCSCC1OC(n2cnc3c(N)ncnc32)C(O)C1O)C(=O)O)C(=O)O
InChI Key	LKYWQLFARUSVHK-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 alanine and derivatives alpha amino acids amino acids azacyclic compounds carbonyl compounds carboxylic acids dialkylthioethers dicarboxylic acids and derivatives fatty acyls heteroaromatic compounds hydrocarbon derivatives hydroxy fatty acids imidazoles imidolactams monosaccharides n-substituted imidazoles organic oxides organopnictogen compounds oxacyclic compounds primary amines propargyl-type 1,3-dipolar organic compounds purines and purine derivatives pyrimidines and pyrimidine derivatives secondary alcohols secondary ketimines sulfenyl compounds tetrahydrofurans thia fatty acids
Substituents	carboxylic acid amino acid or derivatives monosaccharide alpha-amino acid or derivatives imidazopyrimidine secondary ketimine saccharide organonitrogen compound alpha-amino acid hydroxy fatty acid organoheterocyclic compound 1,2-diol alcohol sulfenyl compound azacycle dialkylthioether heteroaromatic compound organic 1,3-dipolar compound thioether dicarboxylic acid or derivatives hydrocarbon derivative primary amine amine fatty acyl ketimine carbonyl group amino acid imine organosulfur compound carboxylic acid derivative pyrimidine propargyl-type 1,3-dipolar organic compound organic oxide 5'-s-alkylthio-5'-deoxyribonucleoside aromatic heteropolycyclic compound imidazole organopnictogen compound imidolactam azole n-substituted imidazole tetrahydrofuran oxacycle thia fatty acid organic oxygen compound secondary alcohol alanine or derivatives purine organic nitrogen compound organooxygen compound

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