8-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-1,3-dimethyl-7-phenacyl-purine-2,6-dione

Systemtic Name: 8-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-1,3-dimethyl-7-phenacyl-purine-2,6-dione Openeye Name: 8-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-1,3-dimethyl-7-phenacyl-purine-2,6-dione CAS Name: 8-[4-(2-hydroxyethyl)-1-piperazin-4-iumyl]-1,3-dimethyl-7-phenacylpurine-2,6-dione IUPAC Name: 8-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-1,3-dimethyl-7-phenacylpurine-2,6-dione Traditional Name: 8-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-1,3-dimethyl-7-phenacyl-xanthine Formula: C21H27N6O4+ MolecularWeight: 427.47688

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CC[NH+](CC3)CCO)CC(=O)C4=CC=CC=C4

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CC[NH+](CC3)CCO)CC(=O)C4=CC=CC=C4

InChI

InChI=1S/C21H26N6O4/c1-23-18-17(19(30)24(2)21(23)31)27(14-16(29)15-6-4-3-5-7-15)20(22-18)26-10-8-25(9-11-26)12-13-28/h3-7,28H,8-14H2,1-2H3/p+1