DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 15:10:14 UTC
Update Date	2025-03-25 00:57:28 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02224964
Frequency	0.5
Structure
Chemical Formula	C₁₄H₂₂N₆O₁₂P₂S
Molecular Mass	560.0492
SMILES	Nc1nc(SCCC(N)C(=O)O)nc2ncn(C3OC(COP(=O)(O)OP(=O)(O)O)C(O)C3O)c12
InChI Key	WEDRBGJTTNPQJI-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	nucleosides, nucleotides, and analogues
Class	nucleoside and nucleotide analogues
Subclass	nucleoside and nucleotide analogues
Direct Parent	nucleoside and nucleotide analogues
Geometric Descriptor	aromatic heteropolycyclic compounds
Alternative Parents	1,2-diols alkylarylthioethers alpha amino acids amino acids azacyclic compounds carbonyl compounds carboxylic acids fatty acyls heteroaromatic compounds hydrocarbon derivatives hydroxy fatty acids imidazoles imidolactams monoalkyl phosphates monoalkylamines monocarboxylic acids and derivatives monosaccharides n-substituted imidazoles organic oxides organic pyrophosphates organopnictogen compounds oxacyclic compounds pentose phosphates purine 2',3'-dideoxyribonucleoside diphosphates purine 2'-deoxyribonucleoside diphosphates purine 3'-deoxyribonucleoside diphosphates purine nucleosides purine ribonucleoside diphosphates purines and purine derivatives pyrimidines and pyrimidine derivatives secondary alcohols sulfenyl compounds tetrahydrofurans thia fatty acids
Substituents	carboxylic acid amino acid or derivatives monosaccharide pentose-5-phosphate alpha-amino acid or derivatives imidazopyrimidine aryl thioether saccharide purine ribonucleoside diphosphate organonitrogen compound alpha-amino acid hydroxy fatty acid organoheterocyclic compound 1,2-diol alcohol sulfenyl compound azacycle purine nucleoside heteroaromatic compound purine 3'-deoxyribonucleoside diphosphate organic pyrophosphate thioether monoalkyl phosphate hydrocarbon derivative primary aliphatic amine primary amine amine fatty acyl carbonyl group pentose phosphate amino acid alkylarylthioether organosulfur compound carboxylic acid derivative purine 2',3'-dideoxyribonucleoside diphosphate pyrimidine organic oxide aromatic heteropolycyclic compound imidazole organopnictogen compound imidolactam azole n-substituted imidazole tetrahydrofuran purine 2'-deoxyribonucleoside diphosphate oxacycle monocarboxylic acid or derivatives thia fatty acid organic oxygen compound phosphoric acid ester secondary alcohol purine organic nitrogen compound organic phosphoric acid derivative alkyl phosphate organooxygen compound

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