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

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

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)C[NH+]3CCCCC3)CCCC4=CC=CC=C4

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)C[NH+]3CCCCC3)CCCC4=CC=CC=C4

InChI

InChI=1S/C22H29N5O2/c1-24-20-19(21(28)25(2)22(24)29)27(15-9-12-17-10-5-3-6-11-17)18(23-20)16-26-13-7-4-8-14-26/h3,5-6,10-11H,4,7-9,12-16H2,1-2H3/p+1