DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 00:23:27 UTC
Update Date	2025-03-21 18:38:03 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00118740
Frequency	22.0
Structure
Chemical Formula	C₂₂H₂₇N₇O₅
Molecular Mass	469.2074
SMILES	CC(=O)N1CCN(c2ccc(OCC3OC(n4cnc5c(N)ncnc54)C(O)C3O)cc2)CC1
InChI Key	YIQPWHHCSINNIQ-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 acetamides alkyl aryl ethers amino acids and derivatives aminophenyl ethers aniline and substituted anilines azacyclic compounds carbonyl compounds carboxylic acids and derivatives dialkylarylamines heteroaromatic compounds hydrocarbon derivatives imidazoles imidolactams monosaccharides n-arylpiperazines n-substituted imidazoles organic oxides organopnictogen compounds oxacyclic compounds phenoxy compounds phenylpiperazines primary amines purines and purine derivatives pyrimidines and pyrimidine derivatives secondary alcohols tertiary carboxylic acid amides tetrahydrofurans
Substituents	phenol ether monocyclic benzene moiety amino acid or derivatives monosaccharide imidazopyrimidine saccharide organonitrogen compound aminophenyl ether organoheterocyclic compound acetamide 1,2-diol alcohol azacycle purine nucleoside heteroaromatic compound phenylpiperazine hydrocarbon derivative primary amine phenoxy compound amine carbonyl group ether alkyl aryl ether carboxylic acid derivative pyrimidine organic oxide piperazine aromatic heteropolycyclic compound imidazole tertiary aliphatic/aromatic amine tertiary carboxylic acid amide organopnictogen compound dialkylarylamine imidolactam tertiary amine azole n-substituted imidazole tetrahydrofuran aniline or substituted anilines carboxamide group oxacycle organic oxygen compound 1,4-diazinane secondary alcohol benzenoid purine organic nitrogen compound n-arylpiperazine organooxygen compound

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