1-[3-(4-bromanylphenoxy)-2-oxidanyl-propyl]-7-butyl-3-propyl-purine-2,6-dione

Systemtic Name: 1-[3-(4-bromanylphenoxy)-2-oxidanyl-propyl]-7-butyl-3-propyl-purine-2,6-dione Openeye Name: 1-[3-(4-bromophenoxy)-2-hydroxy-propyl]-7-butyl-3-propyl-purine-2,6-dione CAS Name: 1-[3-(4-bromophenoxy)-2-hydroxypropyl]-7-butyl-3-propylpurine-2,6-dione IUPAC Name: 1-[3-(4-bromophenoxy)-2-hydroxypropyl]-7-butyl-3-propylpurine-2,6-dione Traditional Name: 1-[3-(4-bromophenoxy)-2-hydroxy-propyl]-7-butyl-3-propyl-xanthine Formula: C21H27BrN4O4 MolecularWeight: 479.36748

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C=NC2=C1C(=O)N(C(=O)N2CCC)CC(COC3=CC=C(C=C3)Br)O

Isomeric SMILES

CCCCN1C=NC2=C1C(=O)N(C(=O)N2CCC)CC(COC3=CC=C(C=C3)Br)O

InChI

InChI=1S/C21H27BrN4O4/c1-3-5-11-24-14-23-19-18(24)20(28)26(21(29)25(19)10-4-2)12-16(27)13-30-17-8-6-15(22)7-9-17/h6-9,14,16,27H,3-5,10-13H2,1-2H3