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

Systemtic Name: 8-(4-ethylpiperazin-4-ium-1-yl)-1,3-dimethyl-7-[(2R)-2-oxidanyl-2-phenyl-ethyl]purine-2,6-dione Openeye Name: 8-(4-ethylpiperazin-4-ium-1-yl)-7-[(2R)-2-hydroxy-2-phenyl-ethyl]-1,3-dimethyl-purine-2,6-dione CAS Name: 8-(4-ethyl-1-piperazin-4-iumyl)-7-[(2R)-2-hydroxy-2-phenylethyl]-1,3-dimethylpurine-2,6-dione IUPAC Name: 8-(4-ethylpiperazin-4-ium-1-yl)-7-[(2R)-2-hydroxy-2-phenylethyl]-1,3-dimethylpurine-2,6-dione Traditional Name: 8-(4-ethylpiperazin-4-ium-1-yl)-7-[(2R)-2-hydroxy-2-phenyl-ethyl]-1,3-dimethyl-xanthine Formula: C21H29N6O3+ MolecularWeight: 413.49336

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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)N(C(=O)N3C)C

Isomeric SMILES

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

InChI

InChI=1S/C21H28N6O3/c1-4-25-10-12-26(13-11-25)20-22-18-17(19(29)24(3)21(30)23(18)2)27(20)14-16(28)15-8-6-5-7-9-15/h5-9,16,28H,4,10-14H2,1-3H3/p+1/t16-/m0/s1