DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 15:15:24 UTC
Update Date	2025-03-25 00:59:20 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02236509
Frequency	0.5
Structure
Chemical Formula	C₂₈H₃₉F₃N₉O₁₀P₂S₃+
Molecular Mass	876.1404
SMILES	CSCCNc1nc(SCCC(F)(F)F)nc2c1ncn2C1OC(COP(=O)(O)OP(=O)(O)OCCc2sc[n+](Cc3cnc(C)nc3N)c2C)C(O)C1O
InChI Key	UPJWFIJMSWRZCY-UHFFFAOYSA-O
Chemical Taxonomy
Kingdom	organic compounds
Superclass	nucleosides, nucleotides, and analogues
Class	purine nucleotides
Subclass	purine ribonucleotides
Direct Parent	purine ribonucleoside diphosphates
Geometric Descriptor	aromatic heteropolycyclic compounds
Alternative Parents	1,2-diols 4,5-disubstituted thiazoles alkyl fluorides alkylarylthioethers azacyclic compounds dialkylthioethers heteroaromatic compounds hydrocarbon derivatives imidazoles imidolactams monoalkyl phosphates monosaccharides n-substituted imidazoles organic cations organic oxides organic pyrophosphates organofluorides organopnictogen compounds oxacyclic compounds pentose phosphates primary amines purine ribonucleoside monophosphates purines and purine derivatives secondary alcohols secondary alkylarylamines sulfenyl compounds tetrahydrofurans thiamine phosphates
Substituents	purine ribonucleoside monophosphate monosaccharide pentose-5-phosphate imidazopyrimidine aryl thioether saccharide purine ribonucleoside diphosphate thiamine organonitrogen compound organoheterocyclic compound 1,2-diol alcohol sulfenyl compound azacycle alkyl fluoride dialkylthioether heteroaromatic compound organic pyrophosphate secondary aliphatic/aromatic amine 4,5-disubstituted 1,3-thiazole thioether monoalkyl phosphate hydrocarbon derivative primary amine thiazole amine pentose phosphate alkylarylthioether organosulfur compound organohalogen compound pyrimidine organic oxide aromatic heteropolycyclic compound imidazole organopnictogen compound alkyl halide organic cation imidolactam thiamine-phosphate azole n-substituted imidazole tetrahydrofuran organofluoride 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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