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CHEBI:156206 - methyl N-[(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)carbonyl]-β-alaninate

ChEBI IDCHEBI:156206
ChEBI Namemethyl N-[(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)carbonyl]-β-alaninate
Stars
ASCII Namemethyl N-[(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)carbonyl]-beta-alaninate
DefinitionA β-alanine derivative obtained by formal condensation of the carboxy group of orotic acid with the amino group of methyl β-alaninate. One of a series of mucosal-associated invariant T (MAIT) cell agonists.
Last Modified17 July 2020
SubmitterMarcus Ennis
DownloadsMolfile
FormulaC9H11N3O5
Net Charge0
Average Mass241.203
Monoisotopic Mass241.06987
SMILESCOC(=O)CCNC(=O)c1cc(=O)nc(=O)n1
InChIInChI=1S/C9H11N3O5/c1-17-7(14)2-3-10-8(15)5-4-6(13)12-9(16)11-5/h4H,2-3H2,1H3,(H,10,15)(H2,11,12,13,16)
InChIKeyOQKCUQQTEDLJJP-UHFFFAOYSA-N
Roles Classification
Biological Role:
MAIT cell agonist  An agonist that selectively binds to and activates mucosal associated invariant T cells (MAIT cells).
ChEBI Ontology
Outgoing Relation(s)
methyl N-[(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)carbonyl]-β-alaninate (CHEBI:156206) has functional parent orotic acid (CHEBI:16742)
methyl N-[(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)carbonyl]-β-alaninate (CHEBI:156206) has role MAIT cell agonist (CHEBI:156211)
methyl N-[(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)carbonyl]-β-alaninate (CHEBI:156206) is a β-alanine derivative (CHEBI:22823)
IUPAC Names 
methyl 3-[(2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carbonyl)amino]propanoate
methyl N-(2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carbonyl)-β-alaninate
Synonyms  Source
N-[(1,2,3,6-tetrahydro-2,6-dioxo-4-pyrimidinyl)carbonyl]-β-alanine, methyl esterChEBI
NV18.1ChEBI
NV-18-1ChEBI
Manual XrefsDatabases
N18PDBeChem
Citations