DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 14:17:10 UTC
Update Date	2025-03-25 00:38:21 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02102689
Frequency	0.6
Structure
Chemical Formula	C₃₂H₄₂N₁₂O₁₉P₃+
Molecular Mass	991.1897
SMILES	NC(=O)c1ccc[n+](C2OC(COP(=O)(O)OP(=O)(OCC3OC(n4cnc5c(N)ncnc54)C(O)C3O)OCC3OC(n4cnc5c(N)ncnc54)C(O)C3CP(=O)(O)O)C(O)C2O)c1
InChI Key	BFKMFTBRWXIVFQ-UHFFFAOYSA-O
Chemical Taxonomy
Kingdom	organic compounds
Superclass	nucleosides, nucleotides, and analogues
Class	purine nucleotides
Subclass	purine deoxyribonucleotides
Direct Parent	purine 3'-deoxyribonucleoside diphosphates
Geometric Descriptor	aromatic heteropolycyclic compounds
Alternative Parents	amino acids and derivatives azacyclic compounds carboxylic acids and derivatives dialkyl phosphates heteroaromatic compounds hydrocarbon derivatives hydroxypyridines imidazoles imidolactams monoalkyl phosphates monosaccharides n-substituted imidazoles nicotinamides organic cations organic oxides organic phosphonic acids and derivatives organic pyrophosphates organophosphorus compounds organopnictogen compounds oxacyclic compounds pentose phosphates primary amines primary carboxylic acid amides purine ribonucleoside diphosphates purine ribonucleoside monophosphates purines and purine derivatives pyridine nucleotides pyridinecarboxylic acids and derivatives pyrimidines and pyrimidine derivatives secondary alcohols tetrahydrofurans vinylogous amides
Substituents	pyridine carboxylic acid or derivatives amino acid or derivatives purine ribonucleoside monophosphate nicotinamide monosaccharide pentose-5-phosphate imidazopyrimidine saccharide purine ribonucleoside diphosphate organonitrogen compound organophosphorus compound organophosphonic acid derivative organoheterocyclic compound pyridine nucleotide alcohol vinylogous amide azacycle heteroaromatic compound purine 3'-deoxyribonucleoside diphosphate organic pyrophosphate pyridine monoalkyl phosphate hydrocarbon derivative primary amine amine primary carboxylic acid amide pentose phosphate carboxylic acid derivative pyrimidine organic oxide aromatic heteropolycyclic compound imidazole organopnictogen compound organic cation imidolactam azole n-substituted imidazole tetrahydrofuran hydroxypyridine carboxamide group oxacycle dialkyl phosphate organic oxygen compound phosphoric acid ester secondary alcohol purine organic nitrogen compound organic phosphoric acid derivative alkyl phosphate organooxygen compound

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