DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 14:13:17 UTC
Update Date	2025-03-25 00:36:58 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02093526
Frequency	0.6
Structure
Chemical Formula	C₃₄H₄₁N₁₂O₂₂P₃
Molecular Mass	1062.1671
SMILES	Nc1ncnc2c1ncn2C1OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)OCC2OC(n3c(N)nc(=O)c4nc(CNc5ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc5)cnc43)C(O)C2O)C(O)C1O
InChI Key	FWXHUWUSZAQAGN-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	nucleosides, nucleotides, and analogues
Class	purine nucleotides
Subclass	purine ribonucleotides
Direct Parent	purine ribonucleoside triphosphates
Geometric Descriptor	aromatic heteropolycyclic compounds
Alternative Parents	alpha amino acids amino acids azacyclic compounds benzoyl derivatives carbonyl compounds carboxylic acids dicarboxylic acids and derivatives glutamic acid and derivatives heteroaromatic compounds hippuric acids and derivatives hydrocarbon derivatives imidazoles imidolactams monoalkyl phosphates monosaccharides n-acyl-alpha amino acids n-substituted imidazoles organic oxides organopnictogen compounds oxacyclic compounds pentose phosphates phenylalkylamines primary amines pterins and derivatives purine ribonucleoside monophosphates purines and purine derivatives pyrazines pyrimidones secondary alcohols secondary alkylarylamines secondary carboxylic acid amides tetrahydrofurans vinylogous amides
Substituents	monocyclic benzene moiety carboxylic acid amino acid or derivatives purine ribonucleoside monophosphate benzoyl monosaccharide pentose-5-phosphate alpha-amino acid or derivatives imidazopyrimidine pteridine saccharide organonitrogen compound alpha-amino acid purine ribonucleoside triphosphate organoheterocyclic compound n-acyl-alpha amino acid or derivatives alcohol vinylogous amide pterin azacycle n-acyl-alpha-amino acid heteroaromatic compound glutamic acid or derivatives secondary aliphatic/aromatic amine secondary carboxylic acid amide monoalkyl phosphate dicarboxylic acid or derivatives hydrocarbon derivative primary amine amine carbonyl group pentose phosphate amino acid pyrimidone carboxylic acid derivative benzamide pyrimidine organic oxide aromatic heteropolycyclic compound imidazole organopnictogen compound imidolactam azole n-substituted imidazole tetrahydrofuran hippuric acid or derivatives benzoic acid or derivatives secondary amine carboxamide group oxacycle organic oxygen compound phosphoric acid ester pyrazine secondary alcohol phenylalkylamine benzenoid purine organic nitrogen compound organic phosphoric acid derivative alkyl phosphate organooxygen compound

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