DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 05:27:21 UTC
Update Date	2025-03-24 14:19:57 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00836417
Frequency	1.8
Structure
Chemical Formula	C₂₂H₃₈F₃N₅O₂₇P₆S₂
Molecular Mass	1110.9573
SMILES	CSCCNc1nc(SCCC(F)(F)F)nc2c1ncn2C1OC(COP(=O)(O)OC2C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C2OP(=O)(O)O)C(O)C1O
InChI Key	SQVBLGYNMGQRLX-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	nucleosides, nucleotides, and analogues
Class	purine nucleotides
Subclass	purine ribonucleotides
Direct Parent	purine ribonucleoside monophosphates
Geometric Descriptor	aromatic heteropolycyclic compounds
Alternative Parents	1,2-diols alkyl fluorides alkylarylthioethers azacyclic compounds dialkyl phosphates dialkylthioethers heteroaromatic compounds hydrocarbon derivatives imidazoles imidolactams inositol phosphates monoalkyl phosphates monosaccharides n-substituted imidazoles organic oxides organofluorides organopnictogen compounds oxacyclic compounds pentose phosphates purines and purine derivatives pyrimidines and pyrimidine derivatives secondary alcohols secondary alkylarylamines sulfenyl compounds tetrahydrofurans
Substituents	purine ribonucleoside monophosphate monosaccharide pentose-5-phosphate imidazopyrimidine aryl thioether saccharide organonitrogen compound organoheterocyclic compound 1,2-diol alcohol sulfenyl compound azacycle alkyl fluoride dialkylthioether heteroaromatic compound cyclitol or derivatives secondary aliphatic/aromatic amine thioether monoalkyl phosphate hydrocarbon derivative amine pentose phosphate inositol phosphate alkylarylthioether organosulfur compound organohalogen compound pyrimidine organic oxide aromatic heteropolycyclic compound imidazole organopnictogen compound alkyl halide imidolactam azole n-substituted imidazole tetrahydrofuran organofluoride secondary amine oxacycle dialkyl phosphate organic oxygen compound phosphoric acid ester secondary alcohol purine organic nitrogen compound organic phosphoric acid derivative alkyl phosphate organooxygen compound

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