8-(3-bromanyl-4-ethoxy-5-methoxy-phenyl)-7-methyl-3-(phenylmethyl)purine-2,6-dione

Systemtic Name: 8-(3-bromanyl-4-ethoxy-5-methoxy-phenyl)-7-methyl-3-(phenylmethyl)purine-2,6-dione Openeye Name: 3-benzyl-8-(3-bromo-4-ethoxy-5-methoxy-phenyl)-7-methyl-purine-2,6-dione CAS Name: 8-(3-bromo-4-ethoxy-5-methoxyphenyl)-7-methyl-3-(phenylmethyl)purine-2,6-dione IUPAC Name: 3-benzyl-8-(3-bromo-4-ethoxy-5-methoxyphenyl)-7-methylpurine-2,6-dione Traditional Name: 3-benzyl-8-(3-bromo-4-ethoxy-5-methoxy-phenyl)-7-methyl-xanthine Formula: C22H21BrN4O4 MolecularWeight: 485.33054

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=C(C=C(C=C1Br)C2=NC3=C(N2C)C(=O)NC(=O)N3CC4=CC=CC=C4)OC

Isomeric SMILES

CCOC1=C(C=C(C=C1Br)C2=NC3=C(N2C)C(=O)NC(=O)N3CC4=CC=CC=C4)OC

InChI

InChI=1S/C22H21BrN4O4/c1-4-31-18-15(23)10-14(11-16(18)30-3)19-24-20-17(26(19)2)21(28)25-22(29)27(20)12-13-8-6-5-7-9-13/h5-11H,4,12H2,1-3H3,(H,25,28,29)