DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 15:15:38 UTC
Update Date	2025-03-25 00:59:25 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02237025
Frequency	0.5
Structure
Chemical Formula	C₁₂H₁₃Cl₃N₅O₈P
Molecular Mass	490.9567
SMILES	Nc1ncnc2c1ncn2C1OC(COP(=O)(O)OC(=O)C(Cl)(Cl)Cl)C(O)C1O
InChI Key	ZNNHYWLURPVKDE-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 alkyl chlorides alpha-halocarboxylic acid derivatives amino acids and derivatives azacyclic compounds carbonyl compounds heteroaromatic compounds hydrocarbon derivatives imidazoles imidolactams monoalkyl phosphates monocarboxylic acids and derivatives monosaccharides n-substituted imidazoles organic oxides organochlorides organopnictogen compounds oxacyclic compounds pentose phosphates primary amines purines and purine derivatives pyrimidines and pyrimidine derivatives secondary alcohols tetrahydrofurans
Substituents	alpha-halocarboxylic acid or derivatives carbonyl group pentose phosphate amino acid or derivatives alkyl chloride organochloride monosaccharide pentose-5-phosphate imidazopyrimidine 5'-acylphosphoadenosine carboxylic acid derivative organohalogen compound pyrimidine saccharide organic oxide aromatic heteropolycyclic compound imidazole organonitrogen compound organopnictogen compound alkyl halide imidolactam organoheterocyclic compound azole 1,2-diol n-substituted imidazole alcohol azacycle tetrahydrofuran heteroaromatic compound alpha-halocarboxylic acid derivative oxacycle monocarboxylic acid or derivatives organic oxygen compound phosphoric acid ester monoalkyl phosphate secondary alcohol hydrocarbon derivative purine primary amine organic nitrogen compound organic phosphoric acid derivative amine alkyl phosphate organooxygen compound acyl phosphate

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