DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 00:15:06 UTC
Update Date	2025-03-21 18:33:55 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00098312
Frequency	28.0
Structure
Chemical Formula	C₁₆H₂₁F₃N₅O₆PS₂
Molecular Mass	531.0623
SMILES	CSCCNc1nc(SCCC(F)(F)F)nc2c1ncn2C1OC(CO)C2OP(=O)(O)OC21
InChI Key	VHRXQFVVXXQXNT-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	nucleosides, nucleotides, and analogues
Class	purine nucleotides
Subclass	cyclic purine nucleotides
Direct Parent	2',3'-cyclic purine nucleotides
Geometric Descriptor	aromatic heteropolycyclic compounds
Alternative Parents	alkyl fluorides alkylarylthioethers azacyclic compounds dialkylthioethers dioxaphospholanes heteroaromatic compounds hydrocarbon derivatives imidazoles imidolactams n-substituted imidazoles organic oxides organic phosphoric acids and derivatives organofluorides organopnictogen compounds oxacyclic compounds primary alcohols purines and purine derivatives pyrimidines and pyrimidine derivatives ribonucleoside 3'-phosphates secondary alkylarylamines sulfenyl compounds tetrahydrofurans
Substituents	imidazopyrimidine alkylarylthioether organosulfur compound organohalogen compound aryl thioether pyrimidine organic oxide aromatic heteropolycyclic compound imidazole organonitrogen compound organopnictogen compound alkyl halide primary alcohol imidolactam organoheterocyclic compound azole n-substituted imidazole ribonucleoside 3'-phosphate alcohol sulfenyl compound azacycle tetrahydrofuran alkyl fluoride organofluoride dialkylthioether heteroaromatic compound 1,3_dioxaphospholane secondary amine secondary aliphatic/aromatic amine oxacycle organic oxygen compound thioether hydrocarbon derivative purine organic nitrogen compound organic phosphoric acid derivative organooxygen compound amine 2',3'-cyclic purine ribonucleotide

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