2-amino-4-{[(3-carbamoyl-1,2,4-oxadiazol-5-yl)methyl]amino}-6-isopropylpyrimidin-1-ium (CHEBI:156207)

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CHEBI:156207 - 2-amino-4-{[(3-carbamoyl-1,2,4-oxadiazol-5-yl)methyl]amino}-6-isopropylpyrimidin-1-ium

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ChEBI ID	CHEBI:156207
ChEBI Name	2-amino-4-{[(3-carbamoyl-1,2,4-oxadiazol-5-yl)methyl]amino}-6-isopropylpyrimidin-1-ium
Stars
Definition	An aminopyrimidine, protonated on N-1, substituted with an isopropyl group at C-6 and carrying a (3-carbamoyl-1,2,4-oxadiazol-5-yl)methyl substituent on the amino group at C-4. One of a series of mucosal-associated invariant T (MAIT) cell agonists.
Last Modified	17 July 2020
Submitter	Marcus Ennis
Downloads	Molfile

Formula	C11H16N7O2
Net Charge	+1
Average Mass	278.296
Monoisotopic Mass	278.13600
SMILES	CC(C)c1cc(NCc2nc(C(N)=O)no2)nc(N)[nH+]1
InChI	InChI=1S/C11H15N7O2/c1-5(2)6-3-7(16-11(13)15-6)14-4-8-17-10(9(12)19)18-20-8/h3,5H,4H2,1-2H3,(H2,12,19)(H3,13,14,15,16)/p+1
InChIKey	VHXNFYRGASTUJU-UHFFFAOYSA-O

Roles Classification

Chemical Role:	Bronsted base A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
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)
	2-amino-4-{[(3-carbamoyl-1,2,4-oxadiazol-5-yl)methyl]amino}-6-isopropylpyrimidin-1-ium (CHEBI:156207) has functional parent pyrimidine-2,4-diamine (CHEBI:43745)
	2-amino-4-{[(3-carbamoyl-1,2,4-oxadiazol-5-yl)methyl]amino}-6-isopropylpyrimidin-1-ium (CHEBI:156207) has role MAIT cell agonist (CHEBI:156211)
	2-amino-4-{[(3-carbamoyl-1,2,4-oxadiazol-5-yl)methyl]amino}-6-isopropylpyrimidin-1-ium (CHEBI:156207) is a aminopyrimidine (CHEBI:38338)

IUPAC Name
2-amino-4-{[(3-carbamoyl-1,2,4-oxadiazol-5-yl)methyl]amino}-6-(propan-2-yl)pyrimidin-1-ium

Synonyms	Source
5-[[[2-amino-6-(1-methylethyl)-4-pyrimidinyl]amino]methyl]-1,2,4-oxadiazole-3-carboxamide, conjugate monoacid	ChEBI
DB05	ChEBI
DB-5	ChEBI
DB5	ChEBI
2-amino-4-(((3-carbamoyl-1,2,4-oxadiazol-5-yl)methyl)amino)-6-isopropylpyrimidin-1-ium	ChEBI

Citations