2-[6-azanyl-8-(3-fluorophenyl)purin-9-yl]-2-(1-oxidanylcyclohexyl)but-3-ynoic acid

Systemtic Name: 2-[6-azanyl-8-(3-fluorophenyl)purin-9-yl]-2-(1-oxidanylcyclohexyl)but-3-ynoic acid Openeye Name: 2-[6-amino-8-(3-fluorophenyl)purin-9-yl]-2-(1-hydroxycyclohexyl)but-3-ynoic acid CAS Name: 2-[6-amino-8-(3-fluorophenyl)-9-purinyl]-2-(1-hydroxycyclohexyl)-3-butynoic acid IUPAC Name: 2-[6-amino-8-(3-fluorophenyl)purin-9-yl]-2-(1-hydroxycyclohexyl)but-3-ynoic acid Traditional Name: 2-[6-amino-8-(3-fluorophenyl)purin-9-yl]-2-(1-hydroxycyclohexyl)but-3-ynoic acid Formula: C21H20FN5O3 MolecularWeight: 409.413603

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C#CC(C(=O)O)(C1(CCCCC1)O)N2C3=C(C(=NC=N3)N)N=C2C4=CC(=CC=C4)F

Isomeric SMILES

C#CC(C(=O)O)(C1(CCCCC1)O)N2C3=C(C(=NC=N3)N)N=C2C4=CC(=CC=C4)F

InChI

InChI=1S/C21H20FN5O3/c1-2-21(19(28)29,20(30)9-4-3-5-10-20)27-17(13-7-6-8-14(22)11-13)26-15-16(23)24-12-25-18(15)27/h1,6-8,11-12,30H,3-5,9-10H2,(H,28,29)(H2,23,24,25)