DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 16:01:26 UTC
Update Date	2025-03-25 01:16:41 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02342681
Frequency	0.5
Structure
Chemical Formula	C₂₇H₄₀F₃N₁₁O₁₉P₄S
Molecular Mass	1035.1125
SMILES	CN(C)CCNc1nc(SCCC(F)(F)F)nc2c1ncn2C1OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC2OC(n3cnc4c(N)ncnc43)C(O)C2O)C(O)C1O
InChI Key	VOXRVXGFNBCNLU-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 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 alcohols secondary alkylarylamines sulfenyl compounds tetrahydrofurans trialkylamines
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 tertiary amine organoheterocyclic compound azole n-substituted imidazole alcohol sulfenyl compound azacycle tetrahydrofuran alkyl fluoride organofluoride heteroaromatic compound tertiary aliphatic amine secondary amine secondary aliphatic/aromatic amine 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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