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

Systemtic Name: 1,3-dimethyl-8-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-7-(naphthalen-1-ylmethyl)purine-2,6-dione Openeye Name: 1,3-dimethyl-8-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-7-(1-naphthylmethyl)purine-2,6-dione CAS Name: 1,3-dimethyl-8-[[(3S)-3-methyl-1-piperidin-1-iumyl]methyl]-7-(1-naphthalenylmethyl)purine-2,6-dione IUPAC Name: 1,3-dimethyl-8-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-7-(naphthalen-1-ylmethyl)purine-2,6-dione Traditional Name: 1,3-dimethyl-8-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-7-(1-naphthylmethyl)xanthine Formula: C25H30N5O2+ MolecularWeight: 432.538

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCC[NH+](C1)CC2=NC3=C(N2CC4=CC=CC5=CC=CC=C54)C(=O)N(C(=O)N3C)C

Isomeric SMILES

C[C@H]1CCC[NH+](C1)CC2=NC3=C(N2CC4=CC=CC5=CC=CC=C54)C(=O)N(C(=O)N3C)C

InChI

InChI=1S/C25H29N5O2/c1-17-8-7-13-29(14-17)16-21-26-23-22(24(31)28(3)25(32)27(23)2)30(21)15-19-11-6-10-18-9-4-5-12-20(18)19/h4-6,9-12,17H,7-8,13-16H2,1-3H3/p+1/t17-/m0/s1