DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 15:10:20 UTC
Update Date	2025-03-25 00:57:30 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02225187
Frequency	0.5
Structure
Chemical Formula	C₂₁H₂₁ClN₈O₅S
Molecular Mass	532.1044
SMILES	Nc1nc(=O)c2c([nH]1)NCC(CNc1ccc(CNc3cc(Cl)c(S(N)(=O)=O)cc3C(=O)O)cc1)=N2
InChI Key	JDIHFAZFOFOBRJ-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	organoheterocyclic compounds
Class	pteridines and derivatives
Subclass	pterins and derivatives
Direct Parent	pterins and derivatives
Geometric Descriptor	aromatic heteropolycyclic compounds
Alternative Parents	1-carboxy-2-haloaromatic compounds 4-halobenzoic acids amino acids aminosulfonyl compounds aryl chlorides azacyclic compounds benzenesulfonamides benzenesulfonyl compounds benzoic acids benzoyl derivatives chlorobenzenes halobenzoic acids heteroaromatic compounds hydrocarbon derivatives ketimines monocarboxylic acids and derivatives organic oxides organochlorides organooxygen compounds organopnictogen compounds organosulfonamides phenylalkylamines primary amines propargyl-type 1,3-dipolar organic compounds pyrimidones secondary alkylarylamines vinylogous amides
Substituents	monocyclic benzene moiety carboxylic acid amino acid or derivatives organochloride benzoyl organonitrogen compound 1-carboxy-2-haloaromatic compound benzenesulfonyl group aryl chloride chlorobenzene vinylogous amide halobenzoic acid pterin benzenesulfonamide 4-halobenzoic acid azacycle heteroaromatic compound organic 1,3-dipolar compound secondary aliphatic/aromatic amine aryl halide 4-halobenzoic acid or derivatives hydrocarbon derivative primary amine halobenzene amine ketimine organosulfonic acid or derivatives amino acid imine pyrimidone organosulfur compound carboxylic acid derivative organohalogen compound pyrimidine propargyl-type 1,3-dipolar organic compound organosulfonic acid amide organic oxide aromatic heteropolycyclic compound organopnictogen compound benzoic acid aminosulfonyl compound benzoic acid or derivatives halobenzoic acid or derivatives secondary amine monocarboxylic acid or derivatives sulfonyl organic oxygen compound organic sulfonic acid or derivatives phenylalkylamine benzenoid organic nitrogen compound organooxygen compound

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