7-[(2R)-3-(4-bromanylphenoxy)-2-oxidanyl-propyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione

Systemtic Name: 7-[(2R)-3-(4-bromanylphenoxy)-2-oxidanyl-propyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione Openeye Name: 7-[(2R)-3-(4-bromophenoxy)-2-hydroxy-propyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione CAS Name: 7-[(2R)-3-(4-bromophenoxy)-2-hydroxypropyl]-3-methyl-8-(4-methyl-1-piperazin-4-iumyl)purine-2,6-dione IUPAC Name: 7-[(2R)-3-(4-bromophenoxy)-2-hydroxypropyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione Traditional Name: 7-[(2R)-3-(4-bromophenoxy)-2-hydroxy-propyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)xanthine Formula: C20H26BrN6O4+ MolecularWeight: 494.36224

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+]1CCN(CC1)C2=NC3=C(N2CC(COC4=CC=C(C=C4)Br)O)C(=O)NC(=O)N3C

Isomeric SMILES

C[NH+]1CCN(CC1)C2=NC3=C(N2C[C@H](COC4=CC=C(C=C4)Br)O)C(=O)NC(=O)N3C

InChI

InChI=1S/C20H25BrN6O4/c1-24-7-9-26(10-8-24)19-22-17-16(18(29)23-20(30)25(17)2)27(19)11-14(28)12-31-15-5-3-13(21)4-6-15/h3-6,14,28H,7-12H2,1-2H3,(H,23,29,30)/p+1/t14-/m1/s1