7-ethyl-1,3-dimethyl-8-[[4-(phenylmethyl)piperidin-1-ium-1-yl]methyl]purine-2,6-dione

Systemtic Name: 7-ethyl-1,3-dimethyl-8-[[4-(phenylmethyl)piperidin-1-ium-1-yl]methyl]purine-2,6-dione Openeye Name: 8-[(4-benzylpiperidin-1-ium-1-yl)methyl]-7-ethyl-1,3-dimethyl-purine-2,6-dione CAS Name: 7-ethyl-1,3-dimethyl-8-[[4-(phenylmethyl)-1-piperidin-1-iumyl]methyl]purine-2,6-dione IUPAC Name: 8-[(4-benzylpiperidin-1-ium-1-yl)methyl]-7-ethyl-1,3-dimethylpurine-2,6-dione Traditional Name: 8-[(4-benzylpiperidin-1-ium-1-yl)methyl]-7-ethyl-1,3-dimethyl-xanthine Formula: C22H30N5O2+ MolecularWeight: 396.5059

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Descriptors Computed from Structure

Canonical SMILES:

CCN1C(=NC2=C1C(=O)N(C(=O)N2C)C)C[NH+]3CCC(CC3)CC4=CC=CC=C4

Isomeric SMILES

CCN1C(=NC2=C1C(=O)N(C(=O)N2C)C)C[NH+]3CCC(CC3)CC4=CC=CC=C4

InChI

InChI=1S/C22H29N5O2/c1-4-27-18(23-20-19(27)21(28)25(3)22(29)24(20)2)15-26-12-10-17(11-13-26)14-16-8-6-5-7-9-16/h5-9,17H,4,10-15H2,1-3H3/p+1