8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-7-(3-phenylpropyl)purine-2,6-dione

Systemtic Name: 8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-7-(3-phenylpropyl)purine-2,6-dione Openeye Name: 8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-7-(3-phenylpropyl)purine-2,6-dione CAS Name: 8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-7-(3-phenylpropyl)purine-2,6-dione IUPAC Name: 8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-7-(3-phenylpropyl)purine-2,6-dione Traditional Name: 8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-7-(3-phenylpropyl)xanthine Formula: C24H25N5O2 MolecularWeight: 415.4876

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CCC4=CC=CC=C4C3)CCCC5=CC=CC=C5

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CCC4=CC=CC=C4C3)CCCC5=CC=CC=C5

InChI

InChI=1S/C24H25N5O2/c1-27-21-20(22(30)26-24(27)31)29(14-7-10-17-8-3-2-4-9-17)23(25-21)28-15-13-18-11-5-6-12-19(18)16-28/h2-6,8-9,11-12H,7,10,13-16H2,1H3,(H,26,30,31)