ethyl 5-butyl-2-cyano-6-[9-(oxan-2-yl)purin-6-yl]-1,3-dihydroindene-2-carboxylate

Systemtic Name: ethyl 5-butyl-2-cyano-6-[9-(oxan-2-yl)purin-6-yl]-1,3-dihydroindene-2-carboxylate Openeye Name: ethyl 5-butyl-2-cyano-6-(9-tetrahydropyran-2-ylpurin-6-yl)indane-2-carboxylate CAS Name: 5-butyl-2-cyano-6-[9-(2-oxanyl)-6-purinyl]-1,3-dihydroindene-2-carboxylic acid ethyl ester IUPAC Name: ethyl 5-butyl-2-cyano-6-[9-(oxan-2-yl)purin-6-yl]-1,3-dihydroindene-2-carboxylate Traditional Name: 5-butyl-2-cyano-6-(9-tetrahydropyran-2-ylpurin-6-yl)indane-2-carboxylic acid ethyl ester Formula: C27H31N5O3 MolecularWeight: 473.56674

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=CC2=C(CC(C2)(C#N)C(=O)OCC)C=C1C3=C4C(=NC=N3)N(C=N4)C5CCCCO5

Isomeric SMILES

CCCCC1=CC2=C(CC(C2)(C#N)C(=O)OCC)C=C1C3=C4C(=NC=N3)N(C=N4)C5CCCCO5

InChI

InChI=1S/C27H31N5O3/c1-3-5-8-18-11-19-13-27(15-28,26(33)34-4-2)14-20(19)12-21(18)23-24-25(30-16-29-23)32(17-31-24)22-9-6-7-10-35-22/h11-12,16-17,22H,3-10,13-14H2,1-2H3