DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 15:17:31 UTC
Update Date	2025-03-25 01:00:08 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02241292
Frequency	0.5
Structure
Chemical Formula	C₁₄H₂₁N₆O₉P
Molecular Mass	448.1108
SMILES	CC(=O)NCCOP(=O)(O)OCC1OC(n2cnc3c(=O)[nH]c(N)nc32)C(O)C1O
InChI Key	CKSCBWYCMPZRDB-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 acetamides amino acids and derivatives azacyclic compounds carbonyl compounds carboxylic acids and derivatives dialkyl phosphates heteroaromatic compounds hydrocarbon derivatives hypoxanthines imidazoles lactams monosaccharides n-substituted imidazoles organic oxides organopnictogen compounds oxacyclic compounds pentose phosphates phosphoethanolamines primary amines purines and purine derivatives pyrimidones secondary alcohols secondary carboxylic acid amides tetrahydrofurans vinylogous amides
Substituents	carbonyl group lactam pentose phosphate amino acid or derivatives purine ribonucleoside monophosphate monosaccharide pentose-5-phosphate pyrimidone imidazopyrimidine carboxylic acid derivative pyrimidine phosphoethanolamine saccharide organic oxide aromatic heteropolycyclic compound imidazole organonitrogen compound organopnictogen compound organoheterocyclic compound acetamide azole 1,2-diol n-substituted imidazole alcohol vinylogous amide azacycle tetrahydrofuran heteroaromatic compound carboxamide group oxacycle secondary carboxylic acid amide dialkyl phosphate organic oxygen compound phosphoric acid ester secondary alcohol hypoxanthine hydrocarbon derivative purine primary amine organic nitrogen compound organic phosphoric acid derivative amine alkyl phosphate organooxygen compound

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