CHEBI:47600 - purvalanol A

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name purvalanol A
ChEBI ID CHEBI:47600
Stars This entity has been manually annotated by the ChEBI Team.
Secondary ChEBI IDs CHEBI:38935, CHEBI:47599
Supplier Information
Download Molfile XML SDF
Formula C19H25ClN6O
Net Charge 0
Average Mass 388.89434
Monoisotopic Mass 388.17784
InChI InChI=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
InChIKey PMXCMJLOPOFPBT-HNNXBMFYSA-N
SMILES CC(C)[C@H](CO)Nc1nc(Nc2cccc(Cl)c2)c2ncn(C(C)C)c2n1
ChEBI Ontology
Outgoing 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 Sources
2-(1R-Isopropyl-2-hydroxyethylamino)-6-(3-chloroanilino)-9-isopropylpurine ChemIDplus
Purv ChemIDplus
Manual Xrefs Databases
DB04751 DrugBank
LSM-3118 LINCS
View more database links
Registry Numbers Types Sources
212844-53-6 CAS Registry Number ChemIDplus
8645511 Beilstein Registry Number Beilstein
Last Modified
25 February 2016