DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 14:43:05 UTC
Update Date	2025-03-25 00:47:34 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02162622
Frequency	0.5
Structure
Chemical Formula	C₂₁H₂₂N₆O₉
Molecular Mass	502.1448
SMILES	O=C(O)CC(NC(=O)c1ccccc1Nc1ncnc2c1ncn2C1OC(CO)C(O)C1O)C(=O)O
InChI Key	RJUMLJDQGXISHW-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	alpha amino acids amino acids aspartic acid and derivatives azacyclic compounds benzoyl derivatives carbonyl compounds carboxylic acids dicarboxylic acids and derivatives heteroaromatic compounds hippuric acids and derivatives hydrocarbon derivatives imidazoles imidolactams 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 amines secondary carboxylic acid amides tetrahydrofurans vinylogous amides
Substituents	monocyclic benzene moiety carboxylic acid amino acid or derivatives benzoyl monosaccharide alpha-amino acid or derivatives imidazopyrimidine saccharide organonitrogen compound alpha-amino acid organoheterocyclic compound n-acyl-alpha amino acid or derivatives alcohol vinylogous amide azacycle n-acyl-alpha-amino acid purine nucleoside heteroaromatic compound secondary carboxylic acid amide aspartic acid or derivatives dicarboxylic acid or derivatives hydrocarbon derivative amine carbonyl group amino acid carboxylic acid derivative benzamide pyrimidine organic oxide aromatic heteropolycyclic compound imidazole organopnictogen compound primary alcohol imidolactam azole n-substituted imidazole tetrahydrofuran hippuric acid or derivatives benzoic acid or derivatives secondary amine carboxamide group oxacycle organic oxygen compound secondary alcohol benzenoid purine organic nitrogen compound organooxygen compound

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