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

Systemtic Name: 8-(azepan-1-yl)-3-methyl-7-phenethyl-purine-2,6-dione Openeye Name: 8-(azepan-1-yl)-3-methyl-7-phenethyl-purine-2,6-dione CAS Name: 8-(1-azepanyl)-3-methyl-7-phenethylpurine-2,6-dione IUPAC Name: 8-(azepan-1-yl)-3-methyl-7-phenethylpurine-2,6-dione Traditional Name: 8-(azepan-1-yl)-3-methyl-7-phenethyl-xanthine Formula: C20H25N5O2 MolecularWeight: 367.4448

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CCCCCC3)CCC4=CC=CC=C4

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CCCCCC3)CCC4=CC=CC=C4

InChI

InChI=1S/C20H25N5O2/c1-23-17-16(18(26)22-20(23)27)25(14-11-15-9-5-4-6-10-15)19(21-17)24-12-7-2-3-8-13-24/h4-6,9-10H,2-3,7-8,11-14H2,1H3,(H,22,26,27)