DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 15:21:38 UTC
Update Date	2025-03-25 01:01:40 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02250846
Frequency	0.5
Structure
Chemical Formula	C₂₂H₂₅N₆O₁₂P
Molecular Mass	596.1268
SMILES	O=C(O)CC(NC(=O)c1ccc(CNc2ncnc3c2ncn3C2OC(COP(=O)(O)O)C(O)C2O)cc1)C(=O)O
InChI Key	WXTSFOKRPANABU-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	nucleosides, nucleotides, and analogues
Class	purine nucleotides
Subclass	purine ribonucleotides
Direct Parent	purine ribonucleoside monophosphates
Geometric Descriptor	aromatic heteropolycyclic compounds
Alternative Parents	1,2-diols 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 monoalkyl phosphates monosaccharides n-acyl-alpha amino acids n-substituted imidazoles organic oxides organopnictogen compounds oxacyclic compounds pentose phosphates purines and purine derivatives pyrimidines and pyrimidine derivatives secondary alcohols secondary alkylarylamines secondary carboxylic acid amides tetrahydrofurans
Substituents	monocyclic benzene moiety carboxylic acid amino acid or derivatives purine ribonucleoside monophosphate benzoyl monosaccharide pentose-5-phosphate 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 heteroaromatic compound secondary aliphatic/aromatic amine secondary carboxylic acid amide monoalkyl phosphate aspartic acid or derivatives dicarboxylic acid or derivatives hydrocarbon derivative amine carbonyl group pentose phosphate amino acid carboxylic acid derivative benzamide pyrimidine organic oxide aromatic heteropolycyclic compound imidazole organopnictogen compound imidolactam azole n-substituted imidazole tetrahydrofuran hippuric acid or derivatives benzoic acid or derivatives secondary amine carboxamide group oxacycle organic oxygen compound phosphoric acid ester secondary alcohol benzenoid purine organic nitrogen compound organic phosphoric acid derivative alkyl phosphate organooxygen compound

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