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

Systemtic Name: 8-(4-ethylpiperazin-4-ium-1-yl)-1,3-dimethyl-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]-1,3-dimethyl-purine-2,6-dione CAS Name: 8-(4-ethyl-1-piperazin-4-iumyl)-7-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione IUPAC Name: 8-(4-ethylpiperazin-4-ium-1-yl)-7-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione Traditional Name: 8-(4-ethylpiperazin-4-ium-1-yl)-7-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]-1,3-dimethyl-xanthine Formula: C23H33N6O4+ MolecularWeight: 457.54592

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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)N(C(=O)N3C)C

Isomeric SMILES

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

InChI

InChI=1S/C23H32N6O4/c1-5-27-9-11-28(12-10-27)22-24-20-19(21(31)26(4)23(32)25(20)3)29(22)14-17(30)15-33-18-8-6-7-16(2)13-18/h6-8,13,17,30H,5,9-12,14-15H2,1-4H3/p+1/t17-/m1/s1