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

Systemtic Name: 8-bromanyl-7-but-2-ynyl-3-methyl-1-[(3-methylisoquinolin-1-yl)methyl]purine-2,6-dione Openeye Name: 8-bromo-7-but-2-ynyl-3-methyl-1-[(3-methyl-1-isoquinolyl)methyl]purine-2,6-dione CAS Name: 8-bromo-7-but-2-ynyl-3-methyl-1-[(3-methyl-1-isoquinolinyl)methyl]purine-2,6-dione IUPAC Name: 8-bromo-7-but-2-ynyl-3-methyl-1-[(3-methylisoquinolin-1-yl)methyl]purine-2,6-dione Traditional Name: 8-bromo-7-but-2-ynyl-3-methyl-1-[(3-methyl-1-isoquinolyl)methyl]xanthine Formula: C21H18BrN5O2 MolecularWeight: 452.30392

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Descriptors Computed from Structure

Canonical SMILES:

CC#CCN1C2=C(N=C1Br)N(C(=O)N(C2=O)CC3=NC(=CC4=CC=CC=C43)C)C

Isomeric SMILES

CC#CCN1C2=C(N=C1Br)N(C(=O)N(C2=O)CC3=NC(=CC4=CC=CC=C43)C)C

InChI

InChI=1S/C21H18BrN5O2/c1-4-5-10-26-17-18(24-20(26)22)25(3)21(29)27(19(17)28)12-16-15-9-7-6-8-14(15)11-13(2)23-16/h6-9,11H,10,12H2,1-3H3