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

Systemtic Name: 8-(3-bromanyl-5-ethoxy-4-methoxy-phenyl)-3-butyl-7-(2-methoxyethyl)purine-2,6-dione Openeye Name: 8-(3-bromo-5-ethoxy-4-methoxy-phenyl)-3-butyl-7-(2-methoxyethyl)purine-2,6-dione CAS Name: 8-(3-bromo-5-ethoxy-4-methoxyphenyl)-3-butyl-7-(2-methoxyethyl)purine-2,6-dione IUPAC Name: 8-(3-bromo-5-ethoxy-4-methoxyphenyl)-3-butyl-7-(2-methoxyethyl)purine-2,6-dione Traditional Name: 8-(3-bromo-5-ethoxy-4-methoxy-phenyl)-3-butyl-7-(2-methoxyethyl)xanthine Formula: C21H27BrN4O5 MolecularWeight: 495.36688

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)C3=CC(=C(C(=C3)Br)OC)OCC)CCOC

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)C3=CC(=C(C(=C3)Br)OC)OCC)CCOC

InChI

InChI=1S/C21H27BrN4O5/c1-5-7-8-26-19-16(20(27)24-21(26)28)25(9-10-29-3)18(23-19)13-11-14(22)17(30-4)15(12-13)31-6-2/h11-12H,5-10H2,1-4H3,(H,24,27,28)