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

Systemtic Name: 8-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-3-methyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione Openeye Name: 8-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-3-methyl-7-(1-naphthylmethyl)purine-2,6-dione CAS Name: 8-[4-(2-hydroxyethyl)-1-piperazin-4-iumyl]-3-methyl-7-(1-naphthalenylmethyl)purine-2,6-dione IUPAC Name: 8-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-3-methyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione Traditional Name: 8-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-3-methyl-7-(1-naphthylmethyl)xanthine Formula: C23H27N6O3+ MolecularWeight: 435.49888

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CC[NH+](CC3)CCO)CC4=CC=CC5=CC=CC=C54

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CC[NH+](CC3)CCO)CC4=CC=CC5=CC=CC=C54

InChI

InChI=1S/C23H26N6O3/c1-26-20-19(21(31)25-23(26)32)29(15-17-7-4-6-16-5-2-3-8-18(16)17)22(24-20)28-11-9-27(10-12-28)13-14-30/h2-8,30H,9-15H2,1H3,(H,25,31,32)/p+1