DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 11:52:02 UTC
Update Date	2025-03-24 21:22:41 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID01758923
Frequency	0.7
Structure
Chemical Formula	C₂₇H₄₁F₃N₇O₁₈P₃S₂
Molecular Mass	965.1114
SMILES	CSCCNc1nc(SCCC(F)(F)F)nc2c1ncn2C1OC(COP(=O)(O)O[PH](=O)(O)(O)OP(=O)(O)OCC2OC(N3C=CCC(C(N)=O)=C3)C(O)C2O)C(O)C1O
InChI Key	VDQWGYHAWGPCLS-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 amino acids and derivatives azacyclic compounds carbonyl compounds carboxylic acids and derivatives dialkylthioethers dihydropyridines enamines heteroaromatic compounds hydrocarbon derivatives imidazoles imidolactams monoalkyl phosphates monosaccharides n-substituted imidazoles n-substituted nicotinamides nicotinamide nucleotides organic oxides organofluorides organopnictogen compounds oxacyclic compounds pentose phosphates primary carboxylic acid amides purine ribonucleoside diphosphates purine ribonucleoside monophosphates purines and purine derivatives pyrimidines and pyrimidine derivatives secondary alcohols secondary alkylarylamines sulfenyl compounds tetrahydrofurans vinylogous amides
Substituents	amino acid or derivatives purine ribonucleoside monophosphate nicotinamide monosaccharide pentose-5-phosphate nicotinamide-nucleotide imidazopyrimidine aryl thioether saccharide purine ribonucleoside diphosphate organonitrogen compound dihydropyridine purine ribonucleoside triphosphate organoheterocyclic compound alcohol vinylogous amide sulfenyl compound azacycle alkyl fluoride dialkylthioether heteroaromatic compound secondary aliphatic/aromatic amine thioether monoalkyl phosphate hydrocarbon derivative amine enamine primary carboxylic acid amide carbonyl group pentose phosphate alkylarylthioether organosulfur compound carboxylic acid derivative organohalogen compound pyrimidine organic oxide aromatic heteropolycyclic compound imidazole organopnictogen compound alkyl halide imidolactam azole n-substituted imidazole tetrahydrofuran organofluoride secondary amine carboxamide group n-substituted nicotinamide 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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