8-[(7-ethynylisoquinolin-4-yl)methyl]-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione

Systemtic Name: 8-[(7-ethynylisoquinolin-4-yl)methyl]-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione Openeye Name: 8-[(7-ethynyl-4-isoquinolyl)methyl]-3-isobutyl-1-methyl-7H-purine-2,6-dione CAS Name: 8-[(7-ethynyl-4-isoquinolinyl)methyl]-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione IUPAC Name: 8-[(7-ethynylisoquinolin-4-yl)methyl]-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione Traditional Name: 8-[(7-ethynyl-4-isoquinolyl)methyl]-3-isobutyl-1-methyl-7H-purine-2,6-quinone Formula: C22H21N5O2 MolecularWeight: 387.43444

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CN1C2=C(C(=O)N(C1=O)C)NC(=N2)CC3=C4C=CC(=CC4=CN=C3)C#C

Isomeric SMILES

CC(C)CN1C2=C(C(=O)N(C1=O)C)NC(=N2)CC3=C4C=CC(=CC4=CN=C3)C#C

InChI

InChI=1S/C22H21N5O2/c1-5-14-6-7-17-15(8-14)10-23-11-16(17)9-18-24-19-20(25-18)27(12-13(2)3)22(29)26(4)21(19)28/h1,6-8,10-11,13H,9,12H2,2-4H3,(H,24,25)