DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 15:21:12 UTC
Update Date	2025-03-25 01:01:31 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02249868
Frequency	0.5
Structure
Chemical Formula	C₁₅H₁₉N₅O₉
Molecular Mass	413.1183
SMILES	COc1nc2c(NC(CC(=O)O)C(=O)O)ncnc2n1C1OC(CO)C(O)C1O
InChI Key	BFHMXKRADVAXMC-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	alkyl aryl ethers alpha amino acids amino acids aspartic acid and derivatives azacyclic compounds carbonyl compounds carboxylic acids dicarboxylic acids and derivatives heteroaromatic compounds hydrocarbon derivatives imidazoles imidolactams monosaccharides n-substituted imidazoles organic oxides organopnictogen compounds oxacyclic compounds primary alcohols purines and purine derivatives pyrimidines and pyrimidine derivatives secondary alcohols secondary alkylarylamines tetrahydrofurans
Substituents	carbonyl group ether carboxylic acid amino acid or derivatives amino acid monosaccharide alpha-amino acid or derivatives imidazopyrimidine alkyl aryl ether carboxylic acid derivative pyrimidine saccharide organic oxide aromatic heteropolycyclic compound imidazole organonitrogen compound alpha-amino acid organopnictogen compound primary alcohol imidolactam organoheterocyclic compound azole n-substituted imidazole alcohol azacycle tetrahydrofuran purine nucleoside heteroaromatic compound secondary amine secondary aliphatic/aromatic amine oxacycle organic oxygen compound aspartic acid or derivatives secondary alcohol dicarboxylic acid or derivatives hydrocarbon derivative purine organic nitrogen compound organooxygen compound amine

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