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

Systemtic Name: 1,3-dimethyl-8-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]-7-phenethyl-purine-2,6-dione Openeye Name: 1,3-dimethyl-8-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]-7-phenethyl-purine-2,6-dione CAS Name: 1,3-dimethyl-8-[[(3R)-3-methyl-1-piperidin-1-iumyl]methyl]-7-phenethylpurine-2,6-dione IUPAC Name: 1,3-dimethyl-8-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]-7-phenethylpurine-2,6-dione Traditional Name: 1,3-dimethyl-8-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]-7-phenethyl-xanthine Formula: C22H30N5O2+ MolecularWeight: 396.5059

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCC[NH+](C1)CC2=NC3=C(N2CCC4=CC=CC=C4)C(=O)N(C(=O)N3C)C

Isomeric SMILES

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

InChI

InChI=1S/C22H29N5O2/c1-16-8-7-12-26(14-16)15-18-23-20-19(21(28)25(3)22(29)24(20)2)27(18)13-11-17-9-5-4-6-10-17/h4-6,9-10,16H,7-8,11-15H2,1-3H3/p+1/t16-/m1/s1