DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-20 23:35:18 UTC
Update Date	2025-03-21 17:56:56 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00004565
Frequency	1227.8
Structure
Chemical Formula	C₁₆H₂₃F₃N₅O₇PS₂
Molecular Mass	549.0729
SMILES	CSCCNc1nc(SCCC(F)(F)F)nc2c1ncn2C1OC(COP(=O)(O)O)C(O)C1O
InChI Key	KVLRBRZHCOVMNX-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	1,2-diols alkyl fluorides alkylarylthioethers azacyclic compounds dialkylthioethers heteroaromatic compounds hydrocarbon derivatives imidazoles imidolactams monoalkyl phosphates monosaccharides n-substituted imidazoles organic oxides organofluorides organopnictogen compounds oxacyclic compounds pentose phosphates purines and purine derivatives pyrimidines and pyrimidine derivatives secondary alcohols secondary alkylarylamines sulfenyl compounds tetrahydrofurans
Substituents	pentose phosphate purine ribonucleoside monophosphate monosaccharide pentose-5-phosphate imidazopyrimidine alkylarylthioether organosulfur compound organohalogen compound aryl thioether pyrimidine saccharide organic oxide aromatic heteropolycyclic compound imidazole organonitrogen compound organopnictogen compound alkyl halide imidolactam organoheterocyclic compound azole 1,2-diol n-substituted imidazole alcohol sulfenyl compound azacycle tetrahydrofuran alkyl fluoride organofluoride dialkylthioether heteroaromatic compound secondary amine secondary aliphatic/aromatic amine oxacycle organic oxygen compound phosphoric acid ester thioether monoalkyl phosphate secondary alcohol hydrocarbon derivative purine organic nitrogen compound organic phosphoric acid derivative alkyl phosphate organooxygen compound amine

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