DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-20 23:36:17 UTC
Update Date	2025-03-21 17:57:16 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00006785
Frequency	756.0
Structure
Chemical Formula	C₂₁H₂₈N₇O₁₃P₂+
Molecular Mass	648.1215
SMILES	NC(=O)c1ccc[n+](C2OC(COP(=O)(O)OP(=O)(O)OCC3OC(n4cnc5c(N)ncnc54)CC3O)C(O)C2O)c1
InChI Key	KTSYBAVNVZXUGP-UHFFFAOYSA-O
Chemical Taxonomy
Kingdom	organic compounds
Superclass	nucleosides, nucleotides, and analogues
Class	purine nucleotides
Subclass	purine deoxyribonucleotides
Direct Parent	purine 2'-deoxyribonucleoside diphosphates
Geometric Descriptor	aromatic heteropolycyclic compounds
Alternative Parents	amino acids and derivatives azacyclic compounds carboxylic acids and derivatives heteroaromatic compounds hydrocarbon derivatives hydroxypyridines imidazoles imidolactams monoalkyl phosphates monosaccharides n-substituted imidazoles nicotinamides organic cations organic oxides organic pyrophosphates organopnictogen compounds oxacyclic compounds pentose phosphates primary amines primary carboxylic acid amides purines and purine derivatives pyridine nucleotides pyridinecarboxylic acids and derivatives pyrimidines and pyrimidine derivatives secondary alcohols tetrahydrofurans vinylogous amides
Substituents	primary carboxylic acid amide pyridine carboxylic acid or derivatives pentose phosphate amino acid or derivatives nicotinamide monosaccharide pentose-5-phosphate imidazopyrimidine carboxylic acid derivative pyrimidine saccharide organic oxide aromatic heteropolycyclic compound imidazole organonitrogen compound organopnictogen compound organic cation imidolactam organoheterocyclic compound azole n-substituted imidazole pyridine nucleotide alcohol vinylogous amide azacycle tetrahydrofuran heteroaromatic compound hydroxypyridine purine 2'-deoxyribonucleoside diphosphate carboxamide group organic pyrophosphate oxacycle pyridine organic oxygen compound phosphoric acid ester monoalkyl phosphate secondary alcohol hydrocarbon derivative primary amine purine organic nitrogen compound organic phosphoric acid derivative amine alkyl phosphate organooxygen compound

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