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

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

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H28N6O2/c1-3-10-25-12-14-26(15-13-25)20-22-18-17(19(28)23-21(29)24(18)2)27(20)11-9-16-7-5-4-6-8-16/h4-8H,3,9-15H2,1-2H3,(H,23,28,29)/p+1