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

Systemtic Name: 8-(4-ethylpiperazin-4-ium-1-yl)-1,3-dimethyl-7-[(2R)-2-oxidanyl-3-phenoxy-propyl]purine-2,6-dione Openeye Name: 8-(4-ethylpiperazin-4-ium-1-yl)-7-[(2R)-2-hydroxy-3-phenoxy-propyl]-1,3-dimethyl-purine-2,6-dione CAS Name: 8-(4-ethyl-1-piperazin-4-iumyl)-7-[(2R)-2-hydroxy-3-phenoxypropyl]-1,3-dimethylpurine-2,6-dione IUPAC Name: 8-(4-ethylpiperazin-4-ium-1-yl)-7-[(2R)-2-hydroxy-3-phenoxypropyl]-1,3-dimethylpurine-2,6-dione Traditional Name: 8-(4-ethylpiperazin-4-ium-1-yl)-7-[(2R)-2-hydroxy-3-phenoxy-propyl]-1,3-dimethyl-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)O)C(=O)N(C(=O)N3C)C

Isomeric SMILES

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

InChI

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