8-(1,4-diazepan-1-yl)-3-methyl-1-(oxolan-2-ylmethyl)-7-(phenylmethyl)purine-2,6-dione

Systemtic Name: 8-(1,4-diazepan-1-yl)-3-methyl-1-(oxolan-2-ylmethyl)-7-(phenylmethyl)purine-2,6-dione Openeye Name: 7-benzyl-8-(1,4-diazepan-1-yl)-3-methyl-1-(tetrahydrofuran-2-ylmethyl)purine-2,6-dione CAS Name: 8-(1,4-diazepan-1-yl)-3-methyl-1-(2-oxolanylmethyl)-7-(phenylmethyl)purine-2,6-dione IUPAC Name: 7-benzyl-8-(1,4-diazepan-1-yl)-3-methyl-1-(oxolan-2-ylmethyl)purine-2,6-dione Traditional Name: 7-benzyl-8-(1,4-diazepan-1-yl)-3-methyl-1-(tetrahydrofurfuryl)xanthine Formula: C23H30N6O3 MolecularWeight: 438.5227

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)CC3CCCO3)N(C(=N2)N4CCCNCC4)CC5=CC=CC=C5

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)CC3CCCO3)N(C(=N2)N4CCCNCC4)CC5=CC=CC=C5

InChI

InChI=1S/C23H30N6O3/c1-26-20-19(21(30)29(23(26)31)16-18-9-5-14-32-18)28(15-17-7-3-2-4-8-17)22(25-20)27-12-6-10-24-11-13-27/h2-4,7-8,18,24H,5-6,9-16H2,1H3