DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 12:04:15 UTC
Update Date	2025-03-24 21:27:59 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID01787287
Frequency	0.7
Structure
Chemical Formula	C₂₅H₃₈F₃N₇O₂₇P₆S₂
Molecular Mass	1174.9635
SMILES	CSCCNc1nc(SCCC(F)(F)F)nc2c1ncn2C1OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC2OC(n3ccc(=O)[nH]c3=O)C(O)C2O)C(O)C1O
InChI Key	XYKGYNMJJLAPHY-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	nucleosides, nucleotides, and analogues
Class	pyrimidine nucleotides
Subclass	pyrimidine ribonucleotides
Direct Parent	pyrimidine ribonucleoside polyphosphates
Geometric Descriptor	aromatic heteropolycyclic compounds
Alternative Parents	alkyl fluorides alkylarylthioethers azacyclic compounds dialkylthioethers heteroaromatic compounds hydrocarbon derivatives imidazoles imidolactams lactams monoalkyl phosphates monosaccharides n-substituted imidazoles organic carbonic acids and derivatives organic oxides organofluorides organopnictogen compounds oxacyclic compounds pentose phosphates purine ribonucleoside monophosphates purines and purine derivatives pyrimidones secondary alcohols secondary alkylarylamines sulfenyl compounds tetrahydrofurans vinylogous amides
Substituents	lactam purine ribonucleoside monophosphate pyrimidine ribonucleoside polyphosphate monosaccharide pentose-5-phosphate imidazopyrimidine aryl thioether saccharide organonitrogen compound organoheterocyclic compound alcohol vinylogous amide sulfenyl compound azacycle alkyl fluoride dialkylthioether heteroaromatic compound secondary aliphatic/aromatic amine thioether monoalkyl phosphate hydrocarbon derivative amine pentose phosphate pyrimidone alkylarylthioether organosulfur compound organohalogen compound pyrimidine organic oxide aromatic heteropolycyclic compound imidazole organopnictogen compound alkyl halide imidolactam azole n-substituted imidazole carbonic acid derivative 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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