8-(4-ethylpiperazin-4-ium-1-yl)-3-methyl-7-[(2S)-2-oxidanyl-2-phenyl-ethyl]purine-2,6-dione

Systemtic Name: 8-(4-ethylpiperazin-4-ium-1-yl)-3-methyl-7-[(2S)-2-oxidanyl-2-phenyl-ethyl]purine-2,6-dione Openeye Name: 8-(4-ethylpiperazin-4-ium-1-yl)-7-[(2S)-2-hydroxy-2-phenyl-ethyl]-3-methyl-purine-2,6-dione CAS Name: 8-(4-ethyl-1-piperazin-4-iumyl)-7-[(2S)-2-hydroxy-2-phenylethyl]-3-methylpurine-2,6-dione IUPAC Name: 8-(4-ethylpiperazin-4-ium-1-yl)-7-[(2S)-2-hydroxy-2-phenylethyl]-3-methylpurine-2,6-dione Traditional Name: 8-(4-ethylpiperazin-4-ium-1-yl)-7-[(2S)-2-hydroxy-2-phenyl-ethyl]-3-methyl-xanthine Formula: C20H27N6O3+ MolecularWeight: 399.46678

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H26N6O3/c1-3-24-9-11-25(12-10-24)19-21-17-16(18(28)22-20(29)23(17)2)26(19)13-15(27)14-7-5-4-6-8-14/h4-8,15,27H,3,9-13H2,1-2H3,(H,22,28,29)/p+1/t15-/m1/s1