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

Systemtic Name: 8-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-3-methyl-7-[(2R)-2-oxidanyl-3-phenoxy-propyl]purine-2,6-dione Openeye Name: 8-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-7-[(2R)-2-hydroxy-3-phenoxy-propyl]-3-methyl-purine-2,6-dione CAS Name: 8-[4-(2-hydroxyethyl)-1-piperazin-4-iumyl]-7-[(2R)-2-hydroxy-3-phenoxypropyl]-3-methylpurine-2,6-dione IUPAC Name: 8-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-7-[(2R)-2-hydroxy-3-phenoxypropyl]-3-methylpurine-2,6-dione Traditional Name: 8-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-7-[(2R)-2-hydroxy-3-phenoxy-propyl]-3-methyl-xanthine Formula: C21H29N6O5+ MolecularWeight: 445.49216

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CC[NH+](CC3)CCO)CC(COC4=CC=CC=C4)O

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CC[NH+](CC3)CCO)C[C@H](COC4=CC=CC=C4)O

InChI

InChI=1S/C21H28N6O5/c1-24-18-17(19(30)23-21(24)31)27(13-15(29)14-32-16-5-3-2-4-6-16)20(22-18)26-9-7-25(8-10-26)11-12-28/h2-6,15,28-29H,7-14H2,1H3,(H,23,30,31)/p+1/t15-/m1/s1