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

Systemtic Name: 8-(4-ethylpiperazin-4-ium-1-yl)-3-methyl-7-[(2R)-3-(3-methylphenoxy)-2-oxidanyl-propyl]purine-2,6-dione Openeye Name: 8-(4-ethylpiperazin-4-ium-1-yl)-7-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-purine-2,6-dione CAS Name: 8-(4-ethyl-1-piperazin-4-iumyl)-7-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-methylpurine-2,6-dione IUPAC Name: 8-(4-ethylpiperazin-4-ium-1-yl)-7-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-methylpurine-2,6-dione Traditional Name: 8-(4-ethylpiperazin-4-ium-1-yl)-7-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-xanthine Formula: C22H31N6O4+ MolecularWeight: 443.51934

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Descriptors Computed from Structure

Canonical SMILES:

CC[NH+]1CCN(CC1)C2=NC3=C(N2CC(COC4=CC=CC(=C4)C)O)C(=O)NC(=O)N3C

Isomeric SMILES

CC[NH+]1CCN(CC1)C2=NC3=C(N2C[C@H](COC4=CC=CC(=C4)C)O)C(=O)NC(=O)N3C

InChI

InChI=1S/C22H30N6O4/c1-4-26-8-10-27(11-9-26)21-23-19-18(20(30)24-22(31)25(19)3)28(21)13-16(29)14-32-17-7-5-6-15(2)12-17/h5-7,12,16,29H,4,8-11,13-14H2,1-3H3,(H,24,30,31)/p+1/t16-/m1/s1