DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-20 23:54:33 UTC
Update Date	2025-03-21 18:04:15 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00049458
Frequency	66.7
Structure
Chemical Formula	C₁₃H₁₉F₃N₅O₁₃P₃S
Molecular Mass	634.9865
SMILES	Nc1nc(SCCC(F)(F)F)nc2c1ncn2C1OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)C1O
InChI Key	BMMIGVQMWBTJAU-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	nucleosides, nucleotides, and analogues
Class	purine nucleotides
Subclass	purine ribonucleotides
Direct Parent	purine ribonucleoside triphosphates
Geometric Descriptor	aromatic heteropolycyclic compounds
Alternative Parents	1,2-diols alkyl fluorides alkylarylthioethers azacyclic compounds heteroaromatic compounds hydrocarbon derivatives imidazoles imidolactams monoalkyl phosphates monosaccharides n-substituted imidazoles organic oxides organofluorides organopnictogen compounds oxacyclic compounds pentose phosphates primary amines purine ribonucleoside monophosphates purines and purine derivatives pyrimidines and pyrimidine derivatives secondary alcohols 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 purine ribonucleoside triphosphate organoheterocyclic compound azole 1,2-diol n-substituted imidazole alcohol sulfenyl compound azacycle tetrahydrofuran alkyl fluoride organofluoride heteroaromatic compound oxacycle organic oxygen compound phosphoric acid ester thioether monoalkyl phosphate secondary alcohol hydrocarbon derivative purine primary amine organic nitrogen compound organic phosphoric acid derivative amine alkyl phosphate organooxygen compound

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