8-(azepan-1-yl)-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione

Systemtic Name: 8-(azepan-1-yl)-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione Openeye Name: 8-(azepan-1-yl)-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione CAS Name: 8-(1-azepanyl)-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione IUPAC Name: 8-(azepan-1-yl)-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione Traditional Name: 8-(azepan-1-yl)-1,3-dimethyl-7-(3-phenylpropyl)xanthine Formula: C22H29N5O2 MolecularWeight: 395.49796

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CCCCCC3)CCCC4=CC=CC=C4

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CCCCCC3)CCCC4=CC=CC=C4

InChI

InChI=1S/C22H29N5O2/c1-24-19-18(20(28)25(2)22(24)29)27(16-10-13-17-11-6-5-7-12-17)21(23-19)26-14-8-3-4-9-15-26/h5-7,11-12H,3-4,8-10,13-16H2,1-2H3