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CHEBI:47600 - purvalanol A

ChEBI IDCHEBI:47600
ChEBI Namepurvalanol A
Stars
Secondary ChEBI IDsCHEBI:38935, CHEBI:47599
Last Modified25 February 2016
SubmitterMarcus Ennis
DownloadsMolfile
FormulaC19H25ClN6O
Net Charge0
Average Mass388.903
Monoisotopic Mass388.17784
SMILESCC(C)[C@H](CO)Nc1nc(Nc2cccc(Cl)c2)c2ncn(C(C)C)c2n1
InChIInChI=1S/C19H25ClN6O/c1-11(2)15(9-27)23-19-24-17(22-14-7-5-6-13(20)8-14)16-18(25-19)26(10-21-16)12(3)4/h5-8,10-12,15,27H,9H2,1-4H3,(H2,22,23,24,25)/t15-/m0/s1
InChIKeyPMXCMJLOPOFPBT-HNNXBMFYSA-N
ChEBI Ontology
Outgoing Relation(s)
purvalanol A (CHEBI:47600) is a purvalanol (CHEBI:38934)
IUPAC Name 
(2R)-2-({6-[(3-chlorophenyl)amino]-9-(propan-2-yl)-9H-purin-2-yl}amino)-3-methylbutan-1-ol
Synonyms  Source
PurvChemIDplus
2-(1R-Isopropyl-2-hydroxyethylamino)-6-(3-chloroanilino)-9-isopropylpurineChemIDplus
Manual XrefsDatabases
DB04751DrugBank
LSM-3118LINCS
Registry NumbersSources
Beilstein:8645511Beilstein
CAS:212844-53-6ChemIDplus