DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 06:40:50 UTC
Update Date	2025-03-24 17:55:36 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID01012450
Frequency	1.4
Structure
Chemical Formula	C₂₃H₃₅N₁₀O₂₂P₅S₂
Molecular Mass	1022.0057
SMILES	CSCCNc1nc(S)nc2c1ncn2C1OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC2OC(n3cnc4c(N)ncnc43)C(O)C2O)C(O)C1O
InChI Key	FRAGLGRQEMSMJM-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	azacyclic compounds dialkylthioethers heteroaromatic compounds hydrocarbon derivatives imidazoles imidolactams monoalkyl phosphates monosaccharides n-substituted imidazoles organic oxides organopnictogen compounds oxacyclic compounds pentose phosphates primary amines purines and purine derivatives pyrimidines and pyrimidine derivatives secondary alcohols secondary alkylarylamines sulfenyl compounds tetrahydrofurans thiols
Substituents	pentose phosphate purine ribonucleoside monophosphate monosaccharide pentose-5-phosphate imidazopyrimidine organosulfur compound pyrimidine saccharide organic oxide aromatic heteropolycyclic compound imidazole organonitrogen compound organopnictogen compound imidolactam organoheterocyclic compound azole n-substituted imidazole alcohol sulfenyl compound azacycle tetrahydrofuran dialkylthioether heteroaromatic compound arylthiol secondary amine secondary aliphatic/aromatic amine oxacycle organic oxygen compound phosphoric acid ester thioether monoalkyl phosphate secondary alcohol hydrocarbon derivative purine primary amine organic nitrogen compound organic phosphoric acid derivative amine alkyl phosphate organooxygen compound

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