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

Systemtic Name: 8-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione Openeye Name: 8-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione CAS Name: 8-[4-(2-hydroxyethyl)-1-piperazin-4-iumyl]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione IUPAC Name: 8-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione Traditional Name: 8-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-3-methyl-7-(3-phenylpropyl)xanthine Formula: C21H29N6O3+ MolecularWeight: 413.49336

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CC[NH+](CC3)CCO)CCCC4=CC=CC=C4

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CC[NH+](CC3)CCO)CCCC4=CC=CC=C4

InChI

InChI=1S/C21H28N6O3/c1-24-18-17(19(29)23-21(24)30)27(9-5-8-16-6-3-2-4-7-16)20(22-18)26-12-10-25(11-13-26)14-15-28/h2-4,6-7,28H,5,8-15H2,1H3,(H,23,29,30)/p+1