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

Systemtic Name: 1,3-dimethyl-8-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]-7-phenacyl-purine-2,6-dione Openeye Name: 1,3-dimethyl-8-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]-7-phenacyl-purine-2,6-dione CAS Name: 1,3-dimethyl-8-[[(3R)-3-methyl-1-piperidin-1-iumyl]methyl]-7-phenacylpurine-2,6-dione IUPAC Name: 1,3-dimethyl-8-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]-7-phenacylpurine-2,6-dione Traditional Name: 1,3-dimethyl-8-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]-7-phenacyl-xanthine Formula: C22H28N5O3+ MolecularWeight: 410.48942

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCC[NH+](C1)CC2=NC3=C(N2CC(=O)C4=CC=CC=C4)C(=O)N(C(=O)N3C)C

Isomeric SMILES

C[C@@H]1CCC[NH+](C1)CC2=NC3=C(N2CC(=O)C4=CC=CC=C4)C(=O)N(C(=O)N3C)C

InChI

InChI=1S/C22H27N5O3/c1-15-8-7-11-26(12-15)14-18-23-20-19(21(29)25(3)22(30)24(20)2)27(18)13-17(28)16-9-5-4-6-10-16/h4-6,9-10,15H,7-8,11-14H2,1-3H3/p+1/t15-/m1/s1