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

Systemtic Name: 8-(1,4-diazepan-1-yl)-3-methyl-1-(3-methylbutyl)-7-(phenylmethyl)purine-2,6-dione Openeye Name: 7-benzyl-8-(1,4-diazepan-1-yl)-1-isopentyl-3-methyl-purine-2,6-dione CAS Name: 8-(1,4-diazepan-1-yl)-3-methyl-1-(3-methylbutyl)-7-(phenylmethyl)purine-2,6-dione IUPAC Name: 7-benzyl-8-(1,4-diazepan-1-yl)-3-methyl-1-(3-methylbutyl)purine-2,6-dione Traditional Name: 7-benzyl-8-(1,4-diazepan-1-yl)-1-isoamyl-3-methyl-xanthine Formula: C23H32N6O2 MolecularWeight: 424.53918

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)CCN1C(=O)C2=C(N=C(N2CC3=CC=CC=C3)N4CCCNCC4)N(C1=O)C

Isomeric SMILES

CC(C)CCN1C(=O)C2=C(N=C(N2CC3=CC=CC=C3)N4CCCNCC4)N(C1=O)C

InChI

InChI=1S/C23H32N6O2/c1-17(2)10-14-28-21(30)19-20(26(3)23(28)31)25-22(27-13-7-11-24-12-15-27)29(19)16-18-8-5-4-6-9-18/h4-6,8-9,17,24H,7,10-16H2,1-3H3