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

Systemtic Name: 3-methyl-8-(4-methylpiperazin-4-ium-1-yl)-7-[(2S)-2-oxidanyl-2-phenyl-ethyl]purine-2,6-dione Openeye Name: 7-[(2S)-2-hydroxy-2-phenyl-ethyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione CAS Name: 7-[(2S)-2-hydroxy-2-phenylethyl]-3-methyl-8-(4-methyl-1-piperazin-4-iumyl)purine-2,6-dione IUPAC Name: 7-[(2S)-2-hydroxy-2-phenylethyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione Traditional Name: 7-[(2S)-2-hydroxy-2-phenyl-ethyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)xanthine Formula: C19H25N6O3+ MolecularWeight: 385.4402

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C19H24N6O3/c1-22-8-10-24(11-9-22)18-20-16-15(17(27)21-19(28)23(16)2)25(18)12-14(26)13-6-4-3-5-7-13/h3-7,14,26H,8-12H2,1-2H3,(H,21,27,28)/p+1/t14-/m1/s1