8-[[(2S)-2-ethylpiperidin-1-ium-1-yl]methyl]-1,3-dimethyl-7-phenacyl-purine-2,6-dione

Systemtic Name: 8-[[(2S)-2-ethylpiperidin-1-ium-1-yl]methyl]-1,3-dimethyl-7-phenacyl-purine-2,6-dione Openeye Name: 8-[[(2S)-2-ethylpiperidin-1-ium-1-yl]methyl]-1,3-dimethyl-7-phenacyl-purine-2,6-dione CAS Name: 8-[[(2S)-2-ethyl-1-piperidin-1-iumyl]methyl]-1,3-dimethyl-7-phenacylpurine-2,6-dione IUPAC Name: 8-[[(2S)-2-ethylpiperidin-1-ium-1-yl]methyl]-1,3-dimethyl-7-phenacylpurine-2,6-dione Traditional Name: 8-[[(2S)-2-ethylpiperidin-1-ium-1-yl]methyl]-1,3-dimethyl-7-phenacyl-xanthine Formula: C23H30N5O3+ MolecularWeight: 424.516

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Descriptors Computed from Structure

Canonical SMILES:

CCC1CCCC[NH+]1CC2=NC3=C(N2CC(=O)C4=CC=CC=C4)C(=O)N(C(=O)N3C)C

Isomeric SMILES

CC[C@H]1CCCC[NH+]1CC2=NC3=C(N2CC(=O)C4=CC=CC=C4)C(=O)N(C(=O)N3C)C

InChI

InChI=1S/C23H29N5O3/c1-4-17-12-8-9-13-27(17)15-19-24-21-20(22(30)26(3)23(31)25(21)2)28(19)14-18(29)16-10-6-5-7-11-16/h5-7,10-11,17H,4,8-9,12-15H2,1-3H3/p+1/t17-/m0/s1