1-[2-[6-azanyl-8-(3-fluorophenyl)-9-phenethyl-purin-2-yl]ethynyl]cyclohexan-1-ol hydrochloride

Systemtic Name: 1-[2-[6-azanyl-8-(3-fluorophenyl)-9-phenethyl-purin-2-yl]ethynyl]cyclohexan-1-ol hydrochloride Openeye Name: 1-[2-[6-amino-8-(3-fluorophenyl)-9-phenethyl-purin-2-yl]ethynyl]cyclohexanol hydrochloride CAS Name: 1-[2-[6-amino-8-(3-fluorophenyl)-9-phenethyl-2-purinyl]ethynyl]-1-cyclohexanol hydrochloride IUPAC Name: 1-[2-[6-amino-8-(3-fluorophenyl)-9-phenethylpurin-2-yl]ethynyl]cyclohexan-1-ol hydrochloride Traditional Name: 1-[2-[6-amino-8-(3-fluorophenyl)-9-phenethyl-purin-2-yl]ethynyl]cyclohexanol hydrochloride Formula: C27H27ClFN5O MolecularWeight: 491.987583

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC(CC1)(C#CC2=NC3=C(C(=N2)N)N=C(N3CCC4=CC=CC=C4)C5=CC(=CC=C5)F)O.Cl

Isomeric SMILES

C1CCC(CC1)(C#CC2=NC3=C(C(=N2)N)N=C(N3CCC4=CC=CC=C4)C5=CC(=CC=C5)F)O.Cl

InChI

InChI=1S/C27H26FN5O.ClH/c28-21-11-7-10-20(18-21)25-32-23-24(29)30-22(12-16-27(34)14-5-2-6-15-27)31-26(23)33(25)17-13-19-8-3-1-4-9-19;/h1,3-4,7-11,18,34H,2,5-6,13-15,17H2,(H2,29,30,31);1H