DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-20 23:48:54 UTC
Update Date	2025-03-21 18:02:00 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00035886
Frequency	99.0
Structure
Chemical Formula	C₁₄H₂₂Cl₂N₅O₁₂P₃S
Molecular Mass	646.9576
SMILES	CSCCNc1ncnc2c1ncn2C1OC(COP(=O)(O)OP(=O)(O)C(Cl)(Cl)P(=O)(O)O)C(O)C1O
InChI Key	ZINVVZHQRNXOQB-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 chlorides azacyclic compounds bisphosphonates dialkylthioethers heteroaromatic compounds hydrocarbon derivatives imidazoles imidolactams monoalkyl phosphates monosaccharides n-substituted imidazoles organic oxides organochlorides organophosphorus compounds organopnictogen compounds oxacyclic compounds pentose phosphates purines and purine derivatives pyrimidines and pyrimidine derivatives secondary alcohols secondary alkylarylamines sulfenyl compounds tetrahydrofurans
Substituents	pentose phosphate purine ribonucleoside monophosphate alkyl chloride organochloride monosaccharide pentose-5-phosphate imidazopyrimidine organosulfur compound organohalogen compound pyrimidine saccharide organic oxide aromatic heteropolycyclic compound imidazole organonitrogen compound organopnictogen compound organophosphorus compound alkyl halide imidolactam organophosphonic acid derivative organoheterocyclic compound azole 1,2-diol n-substituted imidazole alcohol bisphosphonate sulfenyl compound azacycle tetrahydrofuran dialkylthioether heteroaromatic compound secondary amine secondary aliphatic/aromatic amine oxacycle organic oxygen compound phosphoric acid ester thioether monoalkyl phosphate secondary alcohol hydrocarbon derivative purine organic nitrogen compound organic phosphoric acid derivative alkyl phosphate organooxygen compound amine

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