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

Systemtic Name: 8-(3,4-dimethoxyphenyl)-7-(2-morpholin-4-ium-4-ylethyl)-3-propyl-purine-2,6-dione Openeye Name: 8-(3,4-dimethoxyphenyl)-7-(2-morpholin-4-ium-4-ylethyl)-3-propyl-purine-2,6-dione CAS Name: 8-(3,4-dimethoxyphenyl)-7-[2-(4-morpholin-4-iumyl)ethyl]-3-propylpurine-2,6-dione IUPAC Name: 8-(3,4-dimethoxyphenyl)-7-(2-morpholin-4-ium-4-ylethyl)-3-propylpurine-2,6-dione Traditional Name: 8-(3,4-dimethoxyphenyl)-7-(2-morpholin-4-ium-4-ylethyl)-3-propyl-xanthine Formula: C22H30N5O5+ MolecularWeight: 444.5041

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H29N5O5/c1-4-7-27-20-18(21(28)24-22(27)29)26(9-8-25-10-12-32-13-11-25)19(23-20)15-5-6-16(30-2)17(14-15)31-3/h5-6,14H,4,7-13H2,1-3H3,(H,24,28,29)/p+1