EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:42050 - 6-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}hex-5-ynoic acid

ChEBI IDCHEBI:42050
ChEBI Name6-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}hex-5-ynoic acid
Stars
Last Modified3 May 2013
DownloadsMolfile
FormulaC19H22N4O4
Net Charge0
Average Mass370.409
Monoisotopic Mass370.16411
SMILESCOc1cc(Cc2cnc(N)nc2N)cc(C#CCCCC(=O)O)c1OC
InChIInChI=1S/C19H22N4O4/c1-26-15-10-12(9-14-11-22-19(21)23-18(14)20)8-13(17(15)27-2)6-4-3-5-7-16(24)25/h8,10-11H,3,5,7,9H2,1-2H3,(H,24,25)(H4,20,21,22,23)
InChIKeyJAGSWKLZBKKKJP-UHFFFAOYSA-N
ChEBI Ontology
Outgoing Relation(s)
6-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}hex-5-ynoic acid (CHEBI:42050) is a acetylenic compound (CHEBI:73474)
6-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}hex-5-ynoic acid (CHEBI:42050) is a aminopyrimidine (CHEBI:38338)
6-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}hex-5-ynoic acid (CHEBI:42050) is a monocarboxylic acid (CHEBI:25384)
Synonym  Source
2,4-DIAMINO-5-[3',4'-DIMETHOXY-5'-(5-CARBOXYL-1-PENTYNYL)]BENZYL PYRIMIDINEPDBeChem
Manual XrefsDatabases
DH3PDBeChem