DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 15:14:42 UTC
Update Date	2025-03-25 00:59:04 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02234908
Frequency	0.5
Structure
Chemical Formula	C₁₃H₂₂N₄O₉P₃S+
Molecular Mass	503.0315
SMILES	Cc1ncc(C[n+]2csc(CCOP(=O)(O)OP(=O)(O)CP(=O)(O)O)c2C)c(N)n1
InChI Key	WYNCXKCNFZULNE-UHFFFAOYSA-O
Chemical Taxonomy
Kingdom	organic compounds
Superclass	organoheterocyclic compounds
Class	diazines
Subclass	pyrimidines and pyrimidine derivatives
Direct Parent	thiamine phosphates
Geometric Descriptor	aromatic heteromonocyclic compounds
Alternative Parents	4,5-disubstituted thiazoles azacyclic compounds bisphosphonates heteroaromatic compounds hydrocarbon derivatives imidolactams monoalkyl phosphates organic cations organic oxides organooxygen compounds organophosphorus compounds organopnictogen compounds primary amines
Substituents	aromatic heteromonocyclic compound organic oxide organonitrogen compound organopnictogen compound organophosphorus compound organic cation imidolactam organophosphonic acid derivative thiamine-phosphate azole bisphosphonate azacycle heteroaromatic compound 4,5-disubstituted 1,3-thiazole organic oxygen compound phosphoric acid ester monoalkyl phosphate hydrocarbon derivative primary amine organic nitrogen compound thiazole organic phosphoric acid derivative amine alkyl phosphate organooxygen compound

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