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

Systemtic Name: 7-[3-(4-bromanylphenoxy)-2-oxidanyl-propyl]-8-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-purine-2,6-dione Openeye Name: 7-[3-(4-bromophenoxy)-2-hydroxy-propyl]-8-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-purine-2,6-dione CAS Name: 7-[3-(4-bromophenoxy)-2-hydroxypropyl]-8-[4-(2-hydroxyethyl)-1-piperazinyl]-3-methylpurine-2,6-dione IUPAC Name: 7-[3-(4-bromophenoxy)-2-hydroxypropyl]-8-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methylpurine-2,6-dione Traditional Name: 7-[3-(4-bromophenoxy)-2-hydroxy-propyl]-8-[4-(2-hydroxyethyl)piperazino]-3-methyl-xanthine Formula: C21H27BrN6O5 MolecularWeight: 523.38028

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CCN(CC3)CCO)CC(COC4=CC=C(C=C4)Br)O

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CCN(CC3)CCO)CC(COC4=CC=C(C=C4)Br)O

InChI

InChI=1S/C21H27BrN6O5/c1-25-18-17(19(31)24-21(25)32)28(12-15(30)13-33-16-4-2-14(22)3-5-16)20(23-18)27-8-6-26(7-9-27)10-11-29/h2-5,15,29-30H,6-13H2,1H3,(H,24,31,32)