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

Systemtic Name: 1,3-dimethyl-7-phenethyl-8-(piperidin-1-ium-1-ylmethyl)purine-2,6-dione Openeye Name: 1,3-dimethyl-7-phenethyl-8-(piperidin-1-ium-1-ylmethyl)purine-2,6-dione CAS Name: 1,3-dimethyl-7-phenethyl-8-(1-piperidin-1-iumylmethyl)purine-2,6-dione IUPAC Name: 1,3-dimethyl-7-phenethyl-8-(piperidin-1-ium-1-ylmethyl)purine-2,6-dione Traditional Name: 1,3-dimethyl-7-phenethyl-8-(piperidin-1-ium-1-ylmethyl)xanthine Formula: C21H28N5O2+ MolecularWeight: 382.47932

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)C[NH+]3CCCCC3)CCC4=CC=CC=C4

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)C[NH+]3CCCCC3)CCC4=CC=CC=C4

InChI

InChI=1S/C21H27N5O2/c1-23-19-18(20(27)24(2)21(23)28)26(14-11-16-9-5-3-6-10-16)17(22-19)15-25-12-7-4-8-13-25/h3,5-6,9-10H,4,7-8,11-15H2,1-2H3/p+1