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

Systemtic Name: 8-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione Openeye Name: 8-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-1,3-dimethyl-7-(1-naphthylmethyl)purine-2,6-dione CAS Name: 8-[4-(2-hydroxyethyl)-1-piperazin-4-iumyl]-1,3-dimethyl-7-(1-naphthalenylmethyl)purine-2,6-dione IUPAC Name: 8-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione Traditional Name: 8-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-1,3-dimethyl-7-(1-naphthylmethyl)xanthine Formula: C24H29N6O3+ MolecularWeight: 449.52546

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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)CC4=CC=CC5=CC=CC=C54

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CC[NH+](CC3)CCO)CC4=CC=CC5=CC=CC=C54

InChI

InChI=1S/C24H28N6O3/c1-26-21-20(22(32)27(2)24(26)33)30(16-18-8-5-7-17-6-3-4-9-19(17)18)23(25-21)29-12-10-28(11-13-29)14-15-31/h3-9,31H,10-16H2,1-2H3/p+1