DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 13:31:31 UTC
Update Date	2025-03-24 22:06:39 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID01994165
Frequency	0.6
Structure
Chemical Formula	C₂₇H₄₀F₃N₇O₂₃P₅S₂+
Molecular Mass	1106.0252
SMILES	CSCCNc1nc(SCCC(F)(F)F)nc2c1ncn2C1OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC2OC([n+]3cccc(C(N)=O)c3)C(O)C2O)C(O)C1O
InChI Key	PFHLCVJKYATWJH-UHFFFAOYSA-O
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 fluorides alkylarylthioethers amino acids and derivatives azacyclic compounds carboxylic acids and derivatives dialkylthioethers heteroaromatic compounds hydrocarbon derivatives hydroxypyridines imidazoles imidolactams methylpyridines monoalkyl phosphates monosaccharides n-substituted imidazoles nicotinamides organic cations organic oxides organofluorides organopnictogen compounds oxacyclic compounds pentose phosphates primary carboxylic acid amides purines and purine derivatives pyridine nucleotides pyridinecarboxylic acids and derivatives pyrimidines and pyrimidine derivatives secondary alcohols secondary alkylarylamines sulfenyl compounds tetrahydrofurans vinylogous amides
Substituents	pyridine carboxylic acid or derivatives amino acid or derivatives purine ribonucleoside monophosphate nicotinamide monosaccharide pentose-5-phosphate imidazopyrimidine aryl thioether saccharide organonitrogen compound organoheterocyclic compound pyridine nucleotide alcohol vinylogous amide sulfenyl compound azacycle alkyl fluoride dialkylthioether heteroaromatic compound secondary aliphatic/aromatic amine pyridine thioether monoalkyl phosphate hydrocarbon derivative amine primary carboxylic acid amide pentose phosphate alkylarylthioether organosulfur compound carboxylic acid derivative organohalogen compound pyrimidine organic oxide aromatic heteropolycyclic compound imidazole organopnictogen compound alkyl halide organic cation imidolactam azole n-substituted imidazole tetrahydrofuran organofluoride hydroxypyridine methylpyridine secondary amine carboxamide group 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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