7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-prop-2-ynoxy-purine-2,6-dione

Systemtic Name: 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-prop-2-ynoxy-purine-2,6-dione Openeye Name: 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-prop-2-ynoxy-purine-2,6-dione CAS Name: 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-prop-2-ynoxypurine-2,6-dione IUPAC Name: 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-prop-2-ynoxypurine-2,6-dione Traditional Name: 7-(3-bromobenzyl)-1,3-dimethyl-8-propargyloxy-xanthine Formula: C17H15BrN4O3 MolecularWeight: 403.23

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)OCC#C)CC3=CC(=CC=C3)Br

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)OCC#C)CC3=CC(=CC=C3)Br

InChI

InChI=1S/C17H15BrN4O3/c1-4-8-25-16-19-14-13(15(23)21(3)17(24)20(14)2)22(16)10-11-6-5-7-12(18)9-11/h1,5-7,9H,8,10H2,2-3H3