8-[[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-1,3-dimethyl-7-phenethyl-purine-2,6-dione

Systemtic Name: 8-[[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-1,3-dimethyl-7-phenethyl-purine-2,6-dione Openeye Name: 8-[[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-1,3-dimethyl-7-phenethyl-purine-2,6-dione CAS Name: 8-[[(3S,5S)-3,5-dimethyl-1-piperidin-1-iumyl]methyl]-1,3-dimethyl-7-phenethylpurine-2,6-dione IUPAC Name: 8-[[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-1,3-dimethyl-7-phenethylpurine-2,6-dione Traditional Name: 8-[[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-1,3-dimethyl-7-phenethyl-xanthine Formula: C23H32N5O2+ MolecularWeight: 410.53248

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Descriptors Computed from Structure

Canonical SMILES:

CC1CC(C[NH+](C1)CC2=NC3=C(N2CCC4=CC=CC=C4)C(=O)N(C(=O)N3C)C)C

Isomeric SMILES

C[C@H]1C[C@@H](C[NH+](C1)CC2=NC3=C(N2CCC4=CC=CC=C4)C(=O)N(C(=O)N3C)C)C

InChI

InChI=1S/C23H31N5O2/c1-16-12-17(2)14-27(13-16)15-19-24-21-20(22(29)26(4)23(30)25(21)3)28(19)11-10-18-8-6-5-7-9-18/h5-9,16-17H,10-15H2,1-4H3/p+1/t16-,17-/m0/s1