DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 16:57:11 UTC
Update Date	2025-03-25 01:38:49 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02472414
Frequency	0.5
Structure
Chemical Formula	C₃₁H₄₉N₈O₁₈P₃S
Molecular Mass	946.2098
SMILES	CC(C)(COP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1CP(=O)(O)O)C(O)C(=O)NCCC(=O)NCCSC(=O)C=CC=CCCC(N)C(=O)O
InChI Key	IWDQPRMJPARRDA-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	nucleosides, nucleotides, and analogues
Class	purine nucleotides
Subclass	purine deoxyribonucleotides
Direct Parent	purine 3'-deoxyribonucleoside diphosphates
Geometric Descriptor	aromatic heteropolycyclic compounds
Alternative Parents	alpha amino acids amino acids azacyclic compounds beta amino acids and derivatives carbonyl compounds carbothioic s-esters carboxylic acids fatty acyl thioesters heteroaromatic compounds hydrocarbon derivatives hydroxy fatty acids imidazoles imidolactams medium-chain fatty acids medium-chain hydroxy acids and derivatives monoalkyl phosphates monoalkylamines monocarboxylic acids and derivatives monosaccharides n-acyl amines n-substituted imidazoles organic oxides organic phosphonic acids and derivatives organic pyrophosphates organophosphorus compounds organopnictogen compounds oxacyclic compounds pentose phosphates purines and purine derivatives pyrimidines and pyrimidine derivatives secondary alcohols secondary carboxylic acid amides sulfenyl compounds tetrahydrofurans thioesters thiolactones
Substituents	carboxylic acid amino acid or derivatives monosaccharide pentose-5-phosphate alpha-amino acid or derivatives imidazopyrimidine medium-chain hydroxy acid carbothioic s-ester saccharide organonitrogen compound alpha-amino acid organophosphorus compound hydroxy fatty acid organophosphonic acid derivative organoheterocyclic compound alcohol sulfenyl compound azacycle thiocarboxylic acid ester heteroaromatic compound purine 3'-deoxyribonucleoside diphosphate organic pyrophosphate secondary carboxylic acid amide monoalkyl phosphate hydrocarbon derivative primary aliphatic amine primary amine amine fatty acyl carbonyl group pentose phosphate amino acid fatty amide organosulfur compound carboxylic acid derivative pyrimidine organic oxide aromatic heteropolycyclic compound imidazole organopnictogen compound medium-chain fatty acid imidolactam fatty acyl thioester thiolactone azole n-substituted imidazole thiocarboxylic acid or derivatives tetrahydrofuran carboxamide group n-acyl-amine beta amino acid or derivatives oxacycle monocarboxylic acid or derivatives organic oxygen compound phosphoric acid ester secondary alcohol purine organic nitrogen compound organic phosphoric acid derivative alkyl phosphate organooxygen compound

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