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CHEBI:139019 - AZD1979 oxetane hydrolysis product

ChEBI IDCHEBI:139019
ChEBI NameAZD1979 oxetane hydrolysis product
Stars
DefinitionA diol resulting from hydrolysis of the oxetane ring of AZD1979.
Last Modified7 March 2018
SubmitterKristian Axelsen
DownloadsMolfile
FormulaC25H28N4O6
Net Charge0
Average Mass480.521
Monoisotopic Mass480.20088
SMILESCOc1ccc(-c2nnc(C(=O)N3CC(Oc4ccc(CN5CC(CO)(CO)C5)cc4)C3)o2)cc1
InChIInChI=1S/C25H28N4O6/c1-33-19-8-4-18(5-9-19)22-26-27-23(35-22)24(32)29-11-21(12-29)34-20-6-2-17(3-7-20)10-28-13-25(14-28,15-30)16-31/h2-9,21,30-31H,10-16H2,1H3
InChIKeyOTFLAJNTHVWZOG-UHFFFAOYSA-N
ChEBI Ontology
Outgoing Relation(s)
AZD1979 oxetane hydrolysis product (CHEBI:139019) has functional parent AZD1979 (CHEBI:139154)
AZD1979 oxetane hydrolysis product (CHEBI:139019) is a N-acylazetidine (CHEBI:46959)
AZD1979 oxetane hydrolysis product (CHEBI:139019) is a aromatic ether (CHEBI:35618)
AZD1979 oxetane hydrolysis product (CHEBI:139019) is a diol (CHEBI:23824)
AZD1979 oxetane hydrolysis product (CHEBI:139019) is a oxadiazole (CHEBI:46685)
AZD1979 oxetane hydrolysis product (CHEBI:139019) is a tertiary carboxamide (CHEBI:140326)
IUPAC Name 
[3-(4-{[3,3-bis(hydroxymethyl)azetidin-1-yl]methyl}phenoxy)azetidin-1-yl][5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methanone
Synonyms  Source
[3-(hydroxymethyl)-1-{[4-({1-[5-(4-methoxyphenyl)-1,3,4-oxadiazole-2-carbonyl]azetidin-3-yl}oxy)phenyl]methyl}azetidin-3-yl]methanolMetaCyc
M1MetaCyc
UniProt Name  Source
AZD1979 oxetane hydrolysis productUniProt
Manual XrefsDatabases
CPD-20319MetaCyc
Registry NumbersSources
Reaxys:30081478Reaxys
Citations