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

Systemtic Name: 8-(3-bromanyl-5-ethoxy-4-methoxy-phenyl)-3,7-bis(2-methylpropyl)purine-2,6-dione Openeye Name: 8-(3-bromo-5-ethoxy-4-methoxy-phenyl)-3,7-diisobutyl-purine-2,6-dione CAS Name: 8-(3-bromo-5-ethoxy-4-methoxyphenyl)-3,7-bis(2-methylpropyl)purine-2,6-dione IUPAC Name: 8-(3-bromo-5-ethoxy-4-methoxyphenyl)-3,7-bis(2-methylpropyl)purine-2,6-dione Traditional Name: 8-(3-bromo-5-ethoxy-4-methoxy-phenyl)-3,7-diisobutyl-xanthine Formula: C22H29BrN4O4 MolecularWeight: 493.39406

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=C(C(=CC(=C1)C2=NC3=C(N2CC(C)C)C(=O)NC(=O)N3CC(C)C)Br)OC

Isomeric SMILES

CCOC1=C(C(=CC(=C1)C2=NC3=C(N2CC(C)C)C(=O)NC(=O)N3CC(C)C)Br)OC

InChI

InChI=1S/C22H29BrN4O4/c1-7-31-16-9-14(8-15(23)18(16)30-6)19-24-20-17(26(19)10-12(2)3)21(28)25-22(29)27(20)11-13(4)5/h8-9,12-13H,7,10-11H2,1-6H3,(H,25,28,29)