DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 08:09:41 UTC
Update Date	2025-03-24 22:31:33 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID01227000
Frequency	1.1
Structure
Chemical Formula	C₂₈H₄₁F₃N₁₀O₂₀P₄S₂
Molecular Mass	1082.0843
SMILES	CSCCNc1nc(SCCC(F)(F)F)nc2c1ncn2C1C(O)C(O)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC2OC(n3cnc4c(N)ncnc43)C(O)C2O)C(O)C1O
InChI Key	WDKURLKCXIHBPA-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 azacyclic compounds cyclitols and derivatives cyclohexanols dialkylthioethers heteroaromatic compounds hydrocarbon derivatives imidazoles imidolactams monoalkyl phosphates monosaccharides n-substituted imidazoles organic oxides organofluorides organopnictogen compounds oxacyclic compounds pentose phosphates primary amines purines and purine derivatives pyrimidines and pyrimidine derivatives secondary alkylarylamines sulfenyl compounds tetrahydrofurans
Substituents	purine ribonucleoside monophosphate monosaccharide pentose-5-phosphate imidazopyrimidine aryl thioether saccharide organonitrogen compound organoheterocyclic compound alcohol sulfenyl compound azacycle alkyl fluoride dialkylthioether heteroaromatic compound cyclohexanol cyclitol or derivatives secondary aliphatic/aromatic amine thioether monoalkyl phosphate hydrocarbon derivative primary amine amine pentose phosphate alkylarylthioether organosulfur compound organohalogen compound pyrimidine organic oxide aromatic heteropolycyclic compound imidazole organopnictogen compound alkyl halide imidolactam azole n-substituted imidazole tetrahydrofuran organofluoride cyclic alcohol secondary amine 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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