DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 09:37:05 UTC
Update Date	2025-03-24 20:23:55 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID01435983
Frequency	0.9
Structure
Chemical Formula	C₂₂H₃₁Cl₂N₇O₁₉P₄
Molecular Mass	891.0002
SMILES	NC(=O)C1=CN(C2OC(COP(=O)(O)OP(=O)(O)C(Cl)(Cl)P(=O)(O)OP(=O)(O)OCC3OC(n4cnc5c(N)ncnc54)C(O)C3O)C(O)C2O)C=CC1
InChI Key	CENZFKRDWQEFAE-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	alkyl chlorides amino acids and derivatives azacyclic compounds bisphosphonates carbonyl compounds carboxylic acids and derivatives dihydropyridines enamines heteroaromatic compounds hydrocarbon derivatives imidazoles imidolactams monoalkyl phosphates monosaccharides n-substituted imidazoles n-substituted nicotinamides nicotinamide nucleotides organic oxides organochlorides organophosphorus compounds organopnictogen compounds oxacyclic compounds pentose phosphates primary amines primary carboxylic acid amides purines and purine derivatives pyrimidines and pyrimidine derivatives secondary alcohols tetrahydrofurans vinylogous amides
Substituents	amino acid or derivatives purine ribonucleoside monophosphate alkyl chloride organochloride nicotinamide monosaccharide pentose-5-phosphate nicotinamide-nucleotide imidazopyrimidine saccharide organonitrogen compound organophosphorus compound dihydropyridine organophosphonic acid derivative organoheterocyclic compound alcohol vinylogous amide azacycle heteroaromatic compound monoalkyl phosphate hydrocarbon derivative primary amine amine enamine primary carboxylic acid amide carbonyl group pentose phosphate carboxylic acid derivative organohalogen compound pyrimidine organic oxide aromatic heteropolycyclic compound imidazole organopnictogen compound alkyl halide imidolactam azole n-substituted imidazole bisphosphonate tetrahydrofuran carboxamide group n-substituted nicotinamide oxacycle organic oxygen compound phosphoric acid ester secondary alcohol purine organic nitrogen compound organic phosphoric acid derivative alkyl phosphate organooxygen compound

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