7-[3-(4-methoxyphenoxy)-2-oxidanyl-propyl]-3-methyl-8-[(phenylmethyl)amino]-9H-purin-7-ium-2,6-dione

Systemtic Name: 7-[3-(4-methoxyphenoxy)-2-oxidanyl-propyl]-3-methyl-8-[(phenylmethyl)amino]-9H-purin-7-ium-2,6-dione Openeye Name: 8-(benzylamino)-7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-9H-purin-7-ium-2,6-dione CAS Name: 7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-[(phenylmethyl)amino]-9H-purin-7-ium-2,6-dione IUPAC Name: 8-(benzylamino)-7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-9H-purin-7-ium-2,6-dione Traditional Name: 8-(benzylamino)-7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-9H-purin-7-ium-2,6-quinone Formula: C23H26N5O5+ MolecularWeight: 452.48304

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)[N+](=C(N2)NCC3=CC=CC=C3)CC(COC4=CC=C(C=C4)OC)O

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)[N+](=C(N2)NCC3=CC=CC=C3)CC(COC4=CC=C(C=C4)OC)O

InChI

InChI=1S/C23H25N5O5/c1-27-20-19(21(30)26-23(27)31)28(22(25-20)24-12-15-6-4-3-5-7-15)13-16(29)14-33-18-10-8-17(32-2)9-11-18/h3-11,16,29H,12-14H2,1-2H3,(H2,24,25,26,30,31)/p+1