2-[5-[(6-azanyl-8-bromanyl-2-butoxy-purin-9-yl)methyl]-2-fluoranyl-phenyl]ethanenitrile

Systemtic Name: 2-[5-[(6-azanyl-8-bromanyl-2-butoxy-purin-9-yl)methyl]-2-fluoranyl-phenyl]ethanenitrile Openeye Name: 2-[5-[(6-amino-8-bromo-2-butoxy-purin-9-yl)methyl]-2-fluoro-phenyl]acetonitrile CAS Name: 2-[5-[(6-amino-8-bromo-2-butoxy-9-purinyl)methyl]-2-fluorophenyl]acetonitrile IUPAC Name: 2-[5-[(6-amino-8-bromo-2-butoxypurin-9-yl)methyl]-2-fluorophenyl]acetonitrile Traditional Name: 2-[5-[(6-amino-8-bromo-2-butoxy-purin-9-yl)methyl]-2-fluoro-phenyl]acetonitrile Formula: C18H18BrFN6O MolecularWeight: 433.277523

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Descriptors Computed from Structure

Canonical SMILES:

CCCCOC1=NC2=C(C(=N1)N)N=C(N2CC3=CC(=C(C=C3)F)CC#N)Br

Isomeric SMILES

CCCCOC1=NC2=C(C(=N1)N)N=C(N2CC3=CC(=C(C=C3)F)CC#N)Br

InChI

InChI=1S/C18H18BrFN6O/c1-2-3-8-27-18-24-15(22)14-16(25-18)26(17(19)23-14)10-11-4-5-13(20)12(9-11)6-7-21/h4-5,9H,2-3,6,8,10H2,1H3,(H2,22,24,25)