8-bromanyl-3,7-dimethyl-1-[(4-phenoxyphenyl)methyl]purine-2,6-dione

Systemtic Name: 8-bromanyl-3,7-dimethyl-1-[(4-phenoxyphenyl)methyl]purine-2,6-dione Openeye Name: 8-bromo-3,7-dimethyl-1-[(4-phenoxyphenyl)methyl]purine-2,6-dione CAS Name: 8-bromo-3,7-dimethyl-1-[(4-phenoxyphenyl)methyl]purine-2,6-dione IUPAC Name: 8-bromo-3,7-dimethyl-1-[(4-phenoxyphenyl)methyl]purine-2,6-dione Traditional Name: 8-bromo-3,7-dimethyl-1-(4-phenoxybenzyl)xanthine Formula: C20H17BrN4O3 MolecularWeight: 441.27798

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(N=C1Br)N(C(=O)N(C2=O)CC3=CC=C(C=C3)OC4=CC=CC=C4)C

Isomeric SMILES

CN1C2=C(N=C1Br)N(C(=O)N(C2=O)CC3=CC=C(C=C3)OC4=CC=CC=C4)C

InChI

InChI=1S/C20H17BrN4O3/c1-23-16-17(22-19(23)21)24(2)20(27)25(18(16)26)12-13-8-10-15(11-9-13)28-14-6-4-3-5-7-14/h3-11H,12H2,1-2H3