EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:156212 - (S)-3-{[6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}-2,3-dihydrothiophene 1,1-dioxide

ChEBI IDCHEBI:156212
ChEBI Name(S)-3-{[6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}-2,3-dihydrothiophene 1,1-dioxide
Stars
ASCII Name(S)-3-{[6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}-2,3-dihydrothiophene 1,1-dioxide
DefinitionA pyrazolopyrimidine that is pyrazolo[3,4-d]pyrimidine carrying a methoxymethyl substituent at C-6 and a [(3S)-1,1-dioxo-2,3-dihydro-1H-1λ6-thiophen-3-yl]amino group at C-4. One of a series of mucosal-associated invariant T (MAIT) cell agonists.
Last Modified17 July 2020
SubmitterMarcus Ennis
DownloadsMolfile
FormulaC12H15N5O3S
Net Charge0
Average Mass309.351
Monoisotopic Mass309.08956
SMILESCOCc1nc(N[C@H]2C=CS(=O)(=O)C2)c2cnn(C)c2n1
InChIInChI=1S/C12H15N5O3S/c1-17-12-9(5-13-17)11(15-10(16-12)6-20-2)14-8-3-4-21(18,19)7-8/h3-5,8H,6-7H2,1-2H3,(H,14,15,16)/t8-/m0/s1
InChIKeyJASUTVCHCBHRFH-QMMMGPOBSA-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)
(S)-3-{[6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}-2,3-dihydrothiophene 1,1-dioxide (CHEBI:156212) has role MAIT cell agonist (CHEBI:156211)
(S)-3-{[6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}-2,3-dihydrothiophene 1,1-dioxide (CHEBI:156212) is a pyrazolopyrimidine (CHEBI:38669)
IUPAC Name 
(3S)-3-{[6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}-2,3-dihydro-1H-1λ6-thiophene-1,1-dione
Synonyms  Source
(S)-3-((6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino)-2,3-dihydrothiophene 1,1-dioxideChEBI
DB08ChEBI
DB-8ChEBI
DB8ChEBI
Citations