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

Systemtic Name: 8-(4-methoxy-3-oxidanyl-phenyl)-7-(2-morpholin-4-ium-4-ylethyl)-3-propyl-purine-2,6-dione Openeye Name: 8-(3-hydroxy-4-methoxy-phenyl)-7-(2-morpholin-4-ium-4-ylethyl)-3-propyl-purine-2,6-dione CAS Name: 8-(3-hydroxy-4-methoxyphenyl)-7-[2-(4-morpholin-4-iumyl)ethyl]-3-propylpurine-2,6-dione IUPAC Name: 8-(3-hydroxy-4-methoxyphenyl)-7-(2-morpholin-4-ium-4-ylethyl)-3-propylpurine-2,6-dione Traditional Name: 8-(3-hydroxy-4-methoxy-phenyl)-7-(2-morpholin-4-ium-4-ylethyl)-3-propyl-xanthine Formula: C21H28N5O5+ MolecularWeight: 430.47752

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H27N5O5/c1-3-6-26-19-17(20(28)23-21(26)29)25(8-7-24-9-11-31-12-10-24)18(22-19)14-4-5-16(30-2)15(27)13-14/h4-5,13,27H,3,6-12H2,1-2H3,(H,23,28,29)/p+1