1,3-dimethyl-8-[[(2S)-2-methylpiperidin-1-ium-1-yl]methyl]-7-[(E)-3-phenylprop-2-enyl]purine-2,6-dione

Systemtic Name: 1,3-dimethyl-8-[[(2S)-2-methylpiperidin-1-ium-1-yl]methyl]-7-[(E)-3-phenylprop-2-enyl]purine-2,6-dione Openeye Name: 7-[(E)-cinnamyl]-1,3-dimethyl-8-[[(2S)-2-methylpiperidin-1-ium-1-yl]methyl]purine-2,6-dione CAS Name: 1,3-dimethyl-8-[[(2S)-2-methyl-1-piperidin-1-iumyl]methyl]-7-[(E)-3-phenylprop-2-enyl]purine-2,6-dione IUPAC Name: 1,3-dimethyl-8-[[(2S)-2-methylpiperidin-1-ium-1-yl]methyl]-7-[(E)-3-phenylprop-2-enyl]purine-2,6-dione Traditional Name: 7-[(E)-cinnamyl]-1,3-dimethyl-8-[[(2S)-2-methylpiperidin-1-ium-1-yl]methyl]xanthine Formula: C23H30N5O2+ MolecularWeight: 408.5166

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCCC[NH+]1CC2=NC3=C(N2CC=CC4=CC=CC=C4)C(=O)N(C(=O)N3C)C

Isomeric SMILES

C[C@H]1CCCC[NH+]1CC2=NC3=C(N2C/C=C/C4=CC=CC=C4)C(=O)N(C(=O)N3C)C

InChI

InChI=1S/C23H29N5O2/c1-17-10-7-8-14-27(17)16-19-24-21-20(22(29)26(3)23(30)25(21)2)28(19)15-9-13-18-11-5-4-6-12-18/h4-6,9,11-13,17H,7-8,10,14-16H2,1-3H3/p+1/b13-9+/t17-/m0/s1