DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 05:59:37 UTC
Update Date	2025-03-24 16:36:09 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00913443
Frequency	1.6
Structure
Chemical Formula	C₂₇H₄₀F₃N₇O₁₄P₂S₂
Molecular Mass	869.1502
SMILES	CSCCNc1nc(SCCC(F)(F)F)nc2c1ncn2C1OC(CO[PH](O)(O)O[PH](=O)(=O)OCC2OC(N3C=CCC(C(N)=O)=C3)C(O)C2O)C(O)C1O
InChI Key	KRVNYZWFJRLDIQ-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 fluorides alkylarylthioethers amino acids and derivatives azacyclic compounds carbonyl compounds carboxylic acids and derivatives dialkylthioethers dihydropyridines enamines heteroaromatic compounds hydrocarbon derivatives imidazoles imidolactams monosaccharides n-substituted imidazoles n-substituted nicotinamides organic oxides organic phosphoric acids and derivatives organofluorides organopnictogen compounds oxacyclic compounds primary carboxylic acid amides purine nucleosides purines and purine derivatives pyrimidines and pyrimidine derivatives secondary alcohols secondary alkylarylamines sulfenyl compounds tetrahydrofurans vinylogous amides
Substituents	amino acid or derivatives purine ribonucleoside monophosphate nicotinamide monosaccharide imidazopyrimidine aryl thioether saccharide organonitrogen compound dihydropyridine organoheterocyclic compound alcohol vinylogous amide sulfenyl compound azacycle alkyl fluoride dialkylthioether purine nucleoside heteroaromatic compound secondary aliphatic/aromatic amine thioether hydrocarbon derivative amine enamine primary carboxylic acid amide carbonyl group alkylarylthioether organosulfur compound carboxylic acid derivative organohalogen compound pyrimidine organic oxide aromatic heteropolycyclic compound imidazole organopnictogen compound alkyl halide imidolactam azole n-substituted imidazole tetrahydrofuran organofluoride secondary amine carboxamide group n-substituted nicotinamide oxacycle organic oxygen compound secondary alcohol purine organic nitrogen compound organic phosphoric acid derivative organooxygen compound

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