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

Systemtic Name: 8-(azepan-1-yl)-3-methyl-7-(3-phenylpropyl)purine-2,6-dione Openeye Name: 8-(azepan-1-yl)-3-methyl-7-(3-phenylpropyl)purine-2,6-dione CAS Name: 8-(1-azepanyl)-3-methyl-7-(3-phenylpropyl)purine-2,6-dione IUPAC Name: 8-(azepan-1-yl)-3-methyl-7-(3-phenylpropyl)purine-2,6-dione Traditional Name: 8-(azepan-1-yl)-3-methyl-7-(3-phenylpropyl)xanthine Formula: C21H27N5O2 MolecularWeight: 381.47138

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CCCCCC3)CCCC4=CC=CC=C4

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CCCCCC3)CCCC4=CC=CC=C4

InChI

InChI=1S/C21H27N5O2/c1-24-18-17(19(27)23-21(24)28)26(15-9-12-16-10-5-4-6-11-16)20(22-18)25-13-7-2-3-8-14-25/h4-6,10-11H,2-3,7-9,12-15H2,1H3,(H,23,27,28)