DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 15:26:21 UTC
Update Date	2025-03-25 01:03:18 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02261458
Frequency	0.5
Structure
Chemical Formula	C₂₈H₄₁F₃N₇O₁₆P₃S₂
Molecular Mass	945.1216
SMILES	CSCCNc1nc(SCCC(F)(F)F)nc2c1ncn2C1OC(COP(=O)(O)OP(=O)(O)OCC2OC(N3C=CCC(C(N)=O)=C3)C(O)C2O)C(CP(=O)(O)O)C1O
InChI Key	XAYGKJNBPJLEBC-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	nucleosides, nucleotides, and analogues
Class	purine nucleotides
Subclass	purine deoxyribonucleotides
Direct Parent	purine 3'-deoxyribonucleoside diphosphates
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 organic phosphonic acids and derivatives organic pyrophosphates organofluorides organophosphorus compounds organopnictogen compounds oxacyclic compounds pentose phosphates primary carboxylic acid amides purines and purine derivatives pyrimidines and pyrimidine derivatives secondary alcohols secondary alkylarylamines sulfenyl compounds tetrahydrofurans vinylogous amides
Substituents	amino acid or derivatives nicotinamide monosaccharide pentose-5-phosphate nicotinamide-nucleotide imidazopyrimidine aryl thioether saccharide organonitrogen compound organophosphorus compound dihydropyridine organophosphonic acid derivative organoheterocyclic compound alcohol vinylogous amide sulfenyl compound azacycle alkyl fluoride dialkylthioether heteroaromatic compound purine 3'-deoxyribonucleoside diphosphate organic pyrophosphate 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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