DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 00:03:21 UTC
Update Date	2025-03-21 18:28:10 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00070165
Frequency	66.7
Structure
Chemical Formula	C₁₄H₂₀N₆O₆S
Molecular Mass	400.1165
SMILES	Nc1nc2ncn(C3OC(CSCCC(N)C(=O)O)C(O)C3O)c2c(=O)[nH]1
InChI Key	WWPQPTVRZUQSSJ-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	1,2-diols alpha amino acids amino acids azacyclic compounds carbonyl compounds carboxylic acids dialkylthioethers fatty acyls heteroaromatic compounds hydrocarbon derivatives hydroxy fatty acids hypoxanthines imidazoles lactams monoalkylamines monocarboxylic acids and derivatives monosaccharides n-substituted imidazoles nucleoside and nucleotide analogues organic oxides organopnictogen compounds oxacyclic compounds purines and purine derivatives pyrimidones secondary alcohols sulfenyl compounds tetrahydrofurans thia fatty acids
Substituents	fatty acyl carbonyl group lactam carboxylic acid amino acid or derivatives amino acid monosaccharide pyrimidone alpha-amino acid or derivatives imidazopyrimidine organosulfur compound carboxylic acid derivative pyrimidine saccharide organic oxide aromatic heteropolycyclic compound imidazole organonitrogen compound alpha-amino acid organopnictogen compound hydroxy fatty acid organoheterocyclic compound azole 1,2-diol n-substituted imidazole alcohol sulfenyl compound azacycle tetrahydrofuran purine nucleoside dialkylthioether heteroaromatic compound oxacycle monocarboxylic acid or derivatives thia fatty acid organic oxygen compound thioether secondary alcohol hypoxanthine hydrocarbon derivative primary aliphatic amine primary amine purine organic nitrogen compound amine organooxygen compound

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