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

Systemtic Name: 8-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione Openeye Name: 8-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione CAS Name: 8-[4-(2-hydroxyethyl)-1-piperazin-4-iumyl]-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione IUPAC Name: 8-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione Traditional Name: 8-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-3-methyl-7-(2-phenoxyethyl)xanthine Formula: C20H27N6O4+ MolecularWeight: 415.46618

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CC[NH+](CC3)CCO)CCOC4=CC=CC=C4

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CC[NH+](CC3)CCO)CCOC4=CC=CC=C4

InChI

InChI=1S/C20H26N6O4/c1-23-17-16(18(28)22-20(23)29)26(12-14-30-15-5-3-2-4-6-15)19(21-17)25-9-7-24(8-10-25)11-13-27/h2-6,27H,7-14H2,1H3,(H,22,28,29)/p+1