8-(4-ethylpiperazin-4-ium-1-yl)-1,3-dimethyl-7-phenacyl-purine-2,6-dione

Systemtic Name: 8-(4-ethylpiperazin-4-ium-1-yl)-1,3-dimethyl-7-phenacyl-purine-2,6-dione Openeye Name: 8-(4-ethylpiperazin-4-ium-1-yl)-1,3-dimethyl-7-phenacyl-purine-2,6-dione CAS Name: 8-(4-ethyl-1-piperazin-4-iumyl)-1,3-dimethyl-7-phenacylpurine-2,6-dione IUPAC Name: 8-(4-ethylpiperazin-4-ium-1-yl)-1,3-dimethyl-7-phenacylpurine-2,6-dione Traditional Name: 8-(4-ethylpiperazin-4-ium-1-yl)-1,3-dimethyl-7-phenacyl-xanthine Formula: C21H27N6O3+ MolecularWeight: 411.47748

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H26N6O3/c1-4-25-10-12-26(13-11-25)20-22-18-17(19(29)24(3)21(30)23(18)2)27(20)14-16(28)15-8-6-5-7-9-15/h5-9H,4,10-14H2,1-3H3/p+1