8-[(2-azanyl-2-methyl-propyl)-methyl-amino]-7-but-2-ynyl-3-methyl-1-[(3-methylisoquinolin-1-yl)methyl]purine-2,6-dione

Systemtic Name: 8-[(2-azanyl-2-methyl-propyl)-methyl-amino]-7-but-2-ynyl-3-methyl-1-[(3-methylisoquinolin-1-yl)methyl]purine-2,6-dione Openeye Name: 8-[(2-amino-2-methyl-propyl)-methyl-amino]-7-but-2-ynyl-3-methyl-1-[(3-methyl-1-isoquinolyl)methyl]purine-2,6-dione CAS Name: 8-[(2-amino-2-methylpropyl)-methylamino]-7-but-2-ynyl-3-methyl-1-[(3-methyl-1-isoquinolinyl)methyl]purine-2,6-dione IUPAC Name: 8-[(2-amino-2-methylpropyl)-methylamino]-7-but-2-ynyl-3-methyl-1-[(3-methylisoquinolin-1-yl)methyl]purine-2,6-dione Traditional Name: 8-[(2-amino-2-methyl-propyl)-methyl-amino]-7-but-2-ynyl-3-methyl-1-[(3-methyl-1-isoquinolyl)methyl]xanthine Formula: C26H31N7O2 MolecularWeight: 473.57004

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Descriptors Computed from Structure

Canonical SMILES:

CC#CCN1C2=C(N=C1N(C)CC(C)(C)N)N(C(=O)N(C2=O)CC3=NC(=CC4=CC=CC=C43)C)C

Isomeric SMILES

CC#CCN1C2=C(N=C1N(C)CC(C)(C)N)N(C(=O)N(C2=O)CC3=NC(=CC4=CC=CC=C43)C)C

InChI

InChI=1S/C26H31N7O2/c1-7-8-13-32-21-22(29-24(32)30(5)16-26(3,4)27)31(6)25(35)33(23(21)34)15-20-19-12-10-9-11-18(19)14-17(2)28-20/h9-12,14H,13,15-16,27H2,1-6H3