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

Systemtic Name: 7-[(2R)-3-(3,4-dimethylphenoxy)-2-oxidanyl-propyl]-8-(4-ethylpiperazin-4-ium-1-yl)-3-methyl-purine-2,6-dione Openeye Name: 7-[(2R)-3-(3,4-dimethylphenoxy)-2-hydroxy-propyl]-8-(4-ethylpiperazin-4-ium-1-yl)-3-methyl-purine-2,6-dione CAS Name: 7-[(2R)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-8-(4-ethyl-1-piperazin-4-iumyl)-3-methylpurine-2,6-dione IUPAC Name: 7-[(2R)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-8-(4-ethylpiperazin-4-ium-1-yl)-3-methylpurine-2,6-dione Traditional Name: 7-[(2R)-3-(3,4-dimethylphenoxy)-2-hydroxy-propyl]-8-(4-ethylpiperazin-4-ium-1-yl)-3-methyl-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(=C(C=C4)C)C)O)C(=O)NC(=O)N3C

Isomeric SMILES

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

InChI

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