DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 15:09:52 UTC
Update Date	2025-03-25 00:57:20 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02224161
Frequency	0.5
Structure
Chemical Formula	C₂₂H₂₅N₇O₁₁S
Molecular Mass	595.1333
SMILES	Nc1ncnc2c1ncn2C1OC(COS(=O)(=O)Nc2ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc2)C(O)C1O
InChI Key	CMZFMOBXGBSFRZ-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 benzoyl derivatives carbonyl compounds carboxylic acids dicarboxylic acids and derivatives glutamic acid and derivatives heteroaromatic compounds hippuric acids and derivatives hydrocarbon derivatives imidazoles imidolactams monosaccharides n-acyl-alpha amino acids n-substituted imidazoles organic oxides organic sulfuric acids and derivatives organopnictogen compounds oxacyclic compounds primary amines purines and purine derivatives pyrimidines and pyrimidine derivatives secondary alcohols secondary carboxylic acid amides sulfanilides tetrahydrofurans
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 1,2-diol n-acyl-alpha amino acid or derivatives alcohol azacycle n-acyl-alpha-amino acid purine nucleoside heteroaromatic compound glutamic acid or derivatives secondary carboxylic acid amide dicarboxylic acid or derivatives hydrocarbon derivative primary amine amine carbonyl group amino acid carboxylic acid derivative benzamide pyrimidine organic oxide aromatic heteropolycyclic compound imidazole organopnictogen compound imidolactam azole n-substituted imidazole organic sulfuric acid or derivatives tetrahydrofuran hippuric acid or derivatives benzoic acid or derivatives carboxamide group sulfanilide oxacycle organic oxygen compound secondary alcohol benzenoid purine organic nitrogen compound organooxygen compound

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