DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 08:14:37 UTC
Update Date	2025-03-24 22:46:35 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID01239149
Frequency	1.1
Structure
Chemical Formula	C₂₉H₄₀F₃N₉O₁₈P₂S₂
Molecular Mass	985.136
SMILES	CSCCNc1nc(SCCC(F)(F)F)nc2c1ncn2C1OC(COP(=O)(O)OP(=O)(O)OCC2OC(n3cnc(C(=O)NC(CC(=O)O)C(=O)O)c3N)C(O)C2O)C(O)C1O
InChI Key	PXFWSRVKCGVZPI-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	nucleosides, nucleotides, and analogues
Class	purine nucleotides
Subclass	purine ribonucleotides
Direct Parent	purine ribonucleoside diphosphates
Geometric Descriptor	aromatic heteropolycyclic compounds
Alternative Parents	1-ribosyl-imidazolecarboxamides 2-heteroaryl carboxamides alkyl fluorides alkylarylthioethers alpha amino acids amino acids aspartic acid and derivatives azacyclic compounds carbonyl compounds carbonylimidazoles carboxylic acids dialkylthioethers dicarboxylic acids and derivatives heteroaromatic compounds hydrocarbon derivatives imidazoles imidolactams monoalkyl phosphates monosaccharides n-acyl-alpha amino acids n-substituted imidazoles organic oxides organic pyrophosphates organofluorides organopnictogen compounds oxacyclic compounds pentose phosphates primary amines purine ribonucleoside monophosphates purines and purine derivatives pyrimidines and pyrimidine derivatives secondary alcohols secondary alkylarylamines secondary carboxylic acid amides sulfenyl compounds tetrahydrofurans vinylogous amides
Substituents	carboxylic acid amino acid or derivatives purine ribonucleoside monophosphate monosaccharide pentose-5-phosphate alpha-amino acid or derivatives imidazopyrimidine 2-heteroaryl carboxamide aryl thioether saccharide purine ribonucleoside diphosphate organonitrogen compound alpha-amino acid organoheterocyclic compound n-acyl-alpha amino acid or derivatives alcohol vinylogous amide sulfenyl compound azacycle n-acyl-alpha-amino acid alkyl fluoride dialkylthioether heteroaromatic compound organic pyrophosphate secondary aliphatic/aromatic amine secondary carboxylic acid amide thioether monoalkyl phosphate aspartic acid or derivatives dicarboxylic acid or derivatives hydrocarbon derivative primary amine amine carbonyl group imidazole ribonucleoside pentose phosphate amino acid 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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