7-[2-(3,4-dimethoxyphenyl)-2-oxidanylidene-ethyl]-1,3-dimethyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione

Systemtic Name: 7-[2-(3,4-dimethoxyphenyl)-2-oxidanylidene-ethyl]-1,3-dimethyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione Openeye Name: 7-[2-(3,4-dimethoxyphenyl)-2-oxo-ethyl]-1,3-dimethyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione CAS Name: 7-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-1,3-dimethyl-8-(4-methyl-1-piperazin-4-iumyl)purine-2,6-dione IUPAC Name: 7-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-1,3-dimethyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione Traditional Name: 7-[2-(3,4-dimethoxyphenyl)-2-keto-ethyl]-1,3-dimethyl-8-(4-methylpiperazin-4-ium-1-yl)xanthine Formula: C22H29N6O5+ MolecularWeight: 457.50286

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C[NH+]1CCN(CC1)C2=NC3=C(N2CC(=O)C4=CC(=C(C=C4)OC)OC)C(=O)N(C(=O)N3C)C

Isomeric SMILES

C[NH+]1CCN(CC1)C2=NC3=C(N2CC(=O)C4=CC(=C(C=C4)OC)OC)C(=O)N(C(=O)N3C)C

InChI

InChI=1S/C22H28N6O5/c1-24-8-10-27(11-9-24)21-23-19-18(20(30)26(3)22(31)25(19)2)28(21)13-15(29)14-6-7-16(32-4)17(12-14)33-5/h6-7,12H,8-11,13H2,1-5H3/p+1