DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 07:07:54 UTC
Update Date	2025-03-24 19:54:49 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID01075953
Frequency	1.3
Structure
Chemical Formula	C₂₆H₃₇F₃N₁₀O₁₉P₄S₂
Molecular Mass	1038.058
SMILES	CSCCNc1nc(SCCC(F)(F)F)nc2c1ncn2C1OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)OCC2OC(n3cnc4c(N)ncnc43)C(O)C2OP(=O)(O)O)C(O)C1O
InChI Key	BDUNRIGRSYJWRD-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	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 primary amines purine ribonucleoside 3',5'-bisphosphates purine ribonucleoside monophosphates purines and purine derivatives pyrimidines and pyrimidine derivatives ribonucleoside 3'-phosphates secondary alcohols secondary alkylarylamines sulfenyl compounds tetrahydrofurans
Substituents	purine ribonucleoside monophosphate monosaccharide pentose-5-phosphate imidazopyrimidine aryl thioether saccharide organonitrogen compound purine ribonucleoside triphosphate organoheterocyclic compound alcohol sulfenyl compound azacycle alkyl fluoride dialkylthioether heteroaromatic compound 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 purine ribonucleoside 3',5'-bisphosphate ribonucleoside 3'-phosphate 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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