1-[(5-bromanyl-2-methoxy-phenyl)methyl]-7-ethyl-3-(phenylmethyl)purine-2,6-dione

Systemtic Name: 1-[(5-bromanyl-2-methoxy-phenyl)methyl]-7-ethyl-3-(phenylmethyl)purine-2,6-dione Openeye Name: 3-benzyl-1-[(5-bromo-2-methoxy-phenyl)methyl]-7-ethyl-purine-2,6-dione CAS Name: 1-[(5-bromo-2-methoxyphenyl)methyl]-7-ethyl-3-(phenylmethyl)purine-2,6-dione IUPAC Name: 3-benzyl-1-[(5-bromo-2-methoxyphenyl)methyl]-7-ethylpurine-2,6-dione Traditional Name: 3-benzyl-1-(5-bromo-2-methoxy-benzyl)-7-ethyl-xanthine Formula: C22H21BrN4O3 MolecularWeight: 469.33114

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Descriptors Computed from Structure

Canonical SMILES:

CCN1C=NC2=C1C(=O)N(C(=O)N2CC3=CC=CC=C3)CC4=C(C=CC(=C4)Br)OC

Isomeric SMILES

CCN1C=NC2=C1C(=O)N(C(=O)N2CC3=CC=CC=C3)CC4=C(C=CC(=C4)Br)OC

InChI

InChI=1S/C22H21BrN4O3/c1-3-25-14-24-20-19(25)21(28)27(13-16-11-17(23)9-10-18(16)30-2)22(29)26(20)12-15-7-5-4-6-8-15/h4-11,14H,3,12-13H2,1-2H3