DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 15:01:57 UTC
Update Date	2025-03-25 00:54:20 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02205699
Frequency	0.5
Structure
Chemical Formula	C₁₃H₁₉N₆O₈P
Molecular Mass	418.1002
SMILES	NCCC(=O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1O
InChI Key	SLFHFMMTFFKDQQ-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	nucleosides, nucleotides, and analogues
Class	purine nucleotides
Subclass	purine ribonucleotides
Direct Parent	5'-acylphosphoadenosines
Geometric Descriptor	aromatic heteropolycyclic compounds
Alternative Parents	1,2-diols acyl phosphates azacyclic compounds beta amino acids and derivatives carbonyl compounds heteroaromatic compounds hydrocarbon derivatives imidazoles imidolactams monoalkyl phosphates monoalkylamines monocarboxylic acids and derivatives monosaccharides n-substituted imidazoles organic oxides organopnictogen compounds oxacyclic compounds pentose phosphates purines and purine derivatives pyrimidines and pyrimidine derivatives secondary alcohols tetrahydrofurans
Substituents	carbonyl group pentose phosphate amino acid or derivatives monosaccharide pentose-5-phosphate imidazopyrimidine 5'-acylphosphoadenosine carboxylic acid derivative pyrimidine saccharide organic oxide aromatic heteropolycyclic compound imidazole organonitrogen compound organopnictogen compound imidolactam organoheterocyclic compound azole 1,2-diol n-substituted imidazole alcohol azacycle tetrahydrofuran heteroaromatic compound beta amino acid or derivatives oxacycle monocarboxylic acid or derivatives organic oxygen compound phosphoric acid ester monoalkyl phosphate secondary alcohol hydrocarbon derivative primary aliphatic amine purine primary amine organic nitrogen compound organic phosphoric acid derivative amine alkyl phosphate organooxygen compound acyl phosphate

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