DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 08:12:50 UTC
Update Date	2025-03-24 22:37:32 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID01234795
Frequency	1.1
Structure
Chemical Formula	C₂₅H₃₇F₃N₉O₁₇P₃S₂
Molecular Mass	949.0914
SMILES	CSCCNc1nc(SCCC(F)(F)F)nc2c1ncn2C1OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)OCC2OC(n3cnc(C(N)=O)c3N)C(O)C2O)C(O)C1O
InChI Key	JUNMKWKNNFPFEW-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	1-ribosyl-imidazolecarboxamides 2-heteroaryl carboxamides alkyl fluorides alkylarylthioethers amino acids and derivatives azacyclic compounds carbonyl compounds carbonylimidazoles carboxylic acids and derivatives dialkylthioethers heteroaromatic compounds hydrocarbon derivatives imidazoles imidolactams monoalkyl phosphates monosaccharides n-substituted imidazoles organic oxides organofluorides organopnictogen compounds oxacyclic compounds pentose phosphates primary amines primary carboxylic acid amides 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 monosaccharide pentose-5-phosphate imidazopyrimidine 2-heteroaryl carboxamide aryl thioether saccharide organonitrogen compound 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 primary amine amine primary carboxylic acid amide carbonyl group imidazole ribonucleoside pentose phosphate alkylarylthioether organosulfur compound carboxylic acid derivative organohalogen compound pyrimidine organic oxide aromatic heteropolycyclic compound imidazole organopnictogen compound alkyl halide imidazole-4-carbonyl group imidolactam azole n-substituted imidazole tetrahydrofuran organofluoride secondary amine carboxamide group 1-ribosyl-imidazolecarboxamide 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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