8-(5-bromanyl-2-methoxy-phenyl)-7-(2-morpholin-4-ium-4-ylethyl)-3-propyl-purine-2,6-dione

Systemtic Name: 8-(5-bromanyl-2-methoxy-phenyl)-7-(2-morpholin-4-ium-4-ylethyl)-3-propyl-purine-2,6-dione Openeye Name: 8-(5-bromo-2-methoxy-phenyl)-7-(2-morpholin-4-ium-4-ylethyl)-3-propyl-purine-2,6-dione CAS Name: 8-(5-bromo-2-methoxyphenyl)-7-[2-(4-morpholin-4-iumyl)ethyl]-3-propylpurine-2,6-dione IUPAC Name: 8-(5-bromo-2-methoxyphenyl)-7-(2-morpholin-4-ium-4-ylethyl)-3-propylpurine-2,6-dione Traditional Name: 8-(5-bromo-2-methoxy-phenyl)-7-(2-morpholin-4-ium-4-ylethyl)-3-propyl-xanthine Formula: C21H27BrN5O4+ MolecularWeight: 493.37418

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Descriptors Computed from Structure

Canonical SMILES:

CCCN1C2=C(C(=O)NC1=O)N(C(=N2)C3=C(C=CC(=C3)Br)OC)CC[NH+]4CCOCC4

Isomeric SMILES

CCCN1C2=C(C(=O)NC1=O)N(C(=N2)C3=C(C=CC(=C3)Br)OC)CC[NH+]4CCOCC4

InChI

InChI=1S/C21H26BrN5O4/c1-3-6-27-19-17(20(28)24-21(27)29)26(8-7-25-9-11-31-12-10-25)18(23-19)15-13-14(22)4-5-16(15)30-2/h4-5,13H,3,6-12H2,1-2H3,(H,24,28,29)/p+1