8-bromanyl-7-but-2-ynyl-3-methyl-1-phenacyl-purine-2,6-dione

Systemtic Name: 8-bromanyl-7-but-2-ynyl-3-methyl-1-phenacyl-purine-2,6-dione Openeye Name: 8-bromo-7-but-2-ynyl-3-methyl-1-phenacyl-purine-2,6-dione CAS Name: 8-bromo-7-but-2-ynyl-3-methyl-1-phenacylpurine-2,6-dione IUPAC Name: 8-bromo-7-but-2-ynyl-3-methyl-1-phenacylpurine-2,6-dione Traditional Name: 8-bromo-7-but-2-ynyl-3-methyl-1-phenacyl-xanthine Formula: C18H15BrN4O3 MolecularWeight: 415.2407

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC#CCN1C2=C(N=C1Br)N(C(=O)N(C2=O)CC(=O)C3=CC=CC=C3)C

Isomeric SMILES

CC#CCN1C2=C(N=C1Br)N(C(=O)N(C2=O)CC(=O)C3=CC=CC=C3)C

InChI

InChI=1S/C18H15BrN4O3/c1-3-4-10-22-14-15(20-17(22)19)21(2)18(26)23(16(14)25)11-13(24)12-8-6-5-7-9-12/h5-9H,10-11H2,1-2H3