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

Systemtic Name: 7-butyl-3-(phenylmethyl)-8-(piperidin-1-ium-1-ylmethyl)purine-2,6-dione Openeye Name: 3-benzyl-7-butyl-8-(piperidin-1-ium-1-ylmethyl)purine-2,6-dione CAS Name: 7-butyl-3-(phenylmethyl)-8-(1-piperidin-1-iumylmethyl)purine-2,6-dione IUPAC Name: 3-benzyl-7-butyl-8-(piperidin-1-ium-1-ylmethyl)purine-2,6-dione Traditional Name: 3-benzyl-7-butyl-8-(piperidin-1-ium-1-ylmethyl)xanthine Formula: C22H30N5O2+ MolecularWeight: 396.5059

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C(=NC2=C1C(=O)NC(=O)N2CC3=CC=CC=C3)C[NH+]4CCCCC4

Isomeric SMILES

CCCCN1C(=NC2=C1C(=O)NC(=O)N2CC3=CC=CC=C3)C[NH+]4CCCCC4

InChI

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