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

Systemtic Name: 8-[[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-1,3-dimethyl-7-phenacyl-purine-2,6-dione Openeye Name: 8-[[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-1,3-dimethyl-7-phenacyl-purine-2,6-dione CAS Name: 8-[[(3R,5R)-3,5-dimethyl-1-piperidin-1-iumyl]methyl]-1,3-dimethyl-7-phenacylpurine-2,6-dione IUPAC Name: 8-[[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-1,3-dimethyl-7-phenacylpurine-2,6-dione Traditional Name: 8-[[(3R,5R)-3,5-dimethylpiperidin-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:

CC1CC(C[NH+](C1)CC2=NC3=C(N2CC(=O)C4=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(N2CC(=O)C4=CC=CC=C4)C(=O)N(C(=O)N3C)C)C

InChI

InChI=1S/C23H29N5O3/c1-15-10-16(2)12-27(11-15)14-19-24-21-20(22(30)26(4)23(31)25(21)3)28(19)13-18(29)17-8-6-5-7-9-17/h5-9,15-16H,10-14H2,1-4H3/p+1/t15-,16-/m1/s1