3-butyl-8-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxidanylidene-propyl]-7-(2-methylpropyl)purine-2,6-dione

Systemtic Name: 3-butyl-8-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxidanylidene-propyl]-7-(2-methylpropyl)purine-2,6-dione Openeye Name: 3-butyl-8-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxo-propyl]-7-isobutyl-purine-2,6-dione CAS Name: 3-butyl-8-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-7-(2-methylpropyl)purine-2,6-dione IUPAC Name: 3-butyl-8-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-7-(2-methylpropyl)purine-2,6-dione Traditional Name: 3-butyl-8-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-keto-propyl]-7-isobutyl-xanthine Formula: C25H33N5O3 MolecularWeight: 451.56122

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CCC(=O)N3CCC4=CC=CC=C4C3)CC(C)C

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CCC(=O)N3CCC4=CC=CC=C4C3)CC(C)C

InChI

InChI=1S/C25H33N5O3/c1-4-5-13-29-23-22(24(32)27-25(29)33)30(15-17(2)3)20(26-23)10-11-21(31)28-14-12-18-8-6-7-9-19(18)16-28/h6-9,17H,4-5,10-16H2,1-3H3,(H,27,32,33)