DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 08:09:19 UTC
Update Date	2025-03-24 22:31:22 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID01226043
Frequency	1.1
Structure
Chemical Formula	C₂₉H₄₇N₈O₁₆P₃S
Molecular Mass	888.2044
SMILES	CCCC=CC=CC(=O)SCCNC(=O)CCNC(=O)C(N)C(C)(O)COP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1CP(=O)(O)O
InChI Key	SVILMECYMFDWID-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 acid amides alpha amino acids azacyclic compounds beta amino acids and derivatives carbonyl compounds carbothioic s-esters carboxylic acids and derivatives fatty acyl thioesters heteroaromatic compounds hybrid peptides hydrocarbon derivatives imidazoles imidolactams monoalkyl phosphates monoalkylamines 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 tertiary alcohols tetrahydrofurans thioesters thiolactones
Substituents	amino acid or derivatives alpha-amino acid or derivatives imidazopyrimidine carbothioic s-ester organonitrogen compound alpha-amino acid organophosphorus compound organophosphonic acid derivative organoheterocyclic compound alcohol sulfenyl compound alpha-amino acid amide 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 fatty amide organosulfur compound carboxylic acid derivative pyrimidine organic oxide aromatic heteropolycyclic compound imidazole organopnictogen compound 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 tertiary alcohol organic oxygen compound phosphoric acid ester secondary alcohol hybrid peptide purine organic nitrogen compound organic phosphoric acid derivative alkyl phosphate organooxygen compound

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