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

Systemtic Name: 8-[4-(1-adamantyl)piperazin-4-ium-1-yl]-1,3-dimethyl-7-phenacyl-purine-2,6-dione Openeye Name: 8-[4-(1-adamantyl)piperazin-4-ium-1-yl]-1,3-dimethyl-7-phenacyl-purine-2,6-dione CAS Name: 8-[4-(1-adamantyl)-1-piperazin-4-iumyl]-1,3-dimethyl-7-phenacylpurine-2,6-dione IUPAC Name: 8-[4-(1-adamantyl)piperazin-4-ium-1-yl]-1,3-dimethyl-7-phenacylpurine-2,6-dione Traditional Name: 8-[4-(1-adamantyl)piperazin-4-ium-1-yl]-1,3-dimethyl-7-phenacyl-xanthine Formula: C29H37N6O3+ MolecularWeight: 517.64248

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CC[NH+](CC3)C45CC6CC(C4)CC(C6)C5)CC(=O)C7=CC=CC=C7

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CC[NH+](CC3)C45CC6CC(C4)CC(C6)C5)CC(=O)C7=CC=CC=C7

InChI

InChI=1S/C29H36N6O3/c1-31-25-24(26(37)32(2)28(31)38)35(18-23(36)22-6-4-3-5-7-22)27(30-25)33-8-10-34(11-9-33)29-15-19-12-20(16-29)14-21(13-19)17-29/h3-7,19-21H,8-18H2,1-2H3/p+1