DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 14:45:27 UTC
Update Date	2025-03-25 00:48:25 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02168076
Frequency	0.5
Structure
Chemical Formula	C₁₄H₂₁N₆O₉P
Molecular Mass	448.1108
SMILES	CC(CNc1nc(N)c2ncn(C3OC(COP(=O)(O)O)C(O)C3O)c2n1)C(=O)O
InChI Key	KJVUQUURFIPEAS-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 amino acids azacyclic compounds beta amino acids and derivatives carbonyl compounds carboxylic acids heteroaromatic compounds hydrocarbon derivatives imidazoles imidolactams monoalkyl phosphates monocarboxylic acids and derivatives 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 tetrahydrofurans
Substituents	carbonyl group carboxylic acid pentose phosphate amino acid or derivatives amino acid purine ribonucleoside monophosphate monosaccharide pentose-5-phosphate imidazopyrimidine carboxylic acid derivative pyrimidine saccharide organic oxide aromatic heteropolycyclic compound imidazole organonitrogen compound organopnictogen compound imidolactam organoheterocyclic compound azole 1,2-diol n-substituted imidazole alcohol azacycle tetrahydrofuran heteroaromatic compound secondary amine beta amino acid or derivatives secondary aliphatic/aromatic amine oxacycle monocarboxylic acid or derivatives organic oxygen compound phosphoric acid ester 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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