1,3-dimethyl-7-(phenylmethyl)-8-(piperidin-1-ium-1-ylmethyl)purine-2,6-dione

Systemtic Name: 1,3-dimethyl-7-(phenylmethyl)-8-(piperidin-1-ium-1-ylmethyl)purine-2,6-dione Openeye Name: 7-benzyl-1,3-dimethyl-8-(piperidin-1-ium-1-ylmethyl)purine-2,6-dione CAS Name: 1,3-dimethyl-7-(phenylmethyl)-8-(1-piperidin-1-iumylmethyl)purine-2,6-dione IUPAC Name: 7-benzyl-1,3-dimethyl-8-(piperidin-1-ium-1-ylmethyl)purine-2,6-dione Traditional Name: 7-benzyl-1,3-dimethyl-8-(piperidin-1-ium-1-ylmethyl)xanthine Formula: C20H26N5O2+ MolecularWeight: 368.45274

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)C[NH+]3CCCCC3)CC4=CC=CC=C4

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)C[NH+]3CCCCC3)CC4=CC=CC=C4

InChI

InChI=1S/C20H25N5O2/c1-22-18-17(19(26)23(2)20(22)27)25(13-15-9-5-3-6-10-15)16(21-18)14-24-11-7-4-8-12-24/h3,5-6,9-10H,4,7-8,11-14H2,1-2H3/p+1