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

Systemtic Name: 8-(4-ethylpiperazin-4-ium-1-yl)-1,3-dimethyl-7-phenethyl-purine-2,6-dione Openeye Name: 8-(4-ethylpiperazin-4-ium-1-yl)-1,3-dimethyl-7-phenethyl-purine-2,6-dione CAS Name: 8-(4-ethyl-1-piperazin-4-iumyl)-1,3-dimethyl-7-phenethylpurine-2,6-dione IUPAC Name: 8-(4-ethylpiperazin-4-ium-1-yl)-1,3-dimethyl-7-phenethylpurine-2,6-dione Traditional Name: 8-(4-ethylpiperazin-4-ium-1-yl)-1,3-dimethyl-7-phenethyl-xanthine Formula: C21H29N6O2+ MolecularWeight: 397.49396

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H28N6O2/c1-4-25-12-14-26(15-13-25)20-22-18-17(19(28)24(3)21(29)23(18)2)27(20)11-10-16-8-6-5-7-9-16/h5-9H,4,10-15H2,1-3H3/p+1