8-(4-ethylpiperazin-4-ium-1-yl)-7-[2-(4-methoxyphenyl)ethyl]-3-methyl-purine-2,6-dione

Systemtic Name: 8-(4-ethylpiperazin-4-ium-1-yl)-7-[2-(4-methoxyphenyl)ethyl]-3-methyl-purine-2,6-dione Openeye Name: 8-(4-ethylpiperazin-4-ium-1-yl)-7-[2-(4-methoxyphenyl)ethyl]-3-methyl-purine-2,6-dione CAS Name: 8-(4-ethyl-1-piperazin-4-iumyl)-7-[2-(4-methoxyphenyl)ethyl]-3-methylpurine-2,6-dione IUPAC Name: 8-(4-ethylpiperazin-4-ium-1-yl)-7-[2-(4-methoxyphenyl)ethyl]-3-methylpurine-2,6-dione Traditional Name: 8-(4-ethylpiperazin-4-ium-1-yl)-7-[2-(4-methoxyphenyl)ethyl]-3-methyl-xanthine Formula: C21H29N6O3+ MolecularWeight: 413.49336

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC[NH+]1CCN(CC1)C2=NC3=C(N2CCC4=CC=C(C=C4)OC)C(=O)NC(=O)N3C

Isomeric SMILES

CC[NH+]1CCN(CC1)C2=NC3=C(N2CCC4=CC=C(C=C4)OC)C(=O)NC(=O)N3C

InChI

InChI=1S/C21H28N6O3/c1-4-25-11-13-26(14-12-25)20-22-18-17(19(28)23-21(29)24(18)2)27(20)10-9-15-5-7-16(30-3)8-6-15/h5-8H,4,9-14H2,1-3H3,(H,23,28,29)/p+1