7-(3,3-dimethyl-2-oxidanylidene-butyl)-1,3-dimethyl-8-[[(2S)-2-methylpiperidin-1-ium-1-yl]methyl]purine-2,6-dione

Systemtic Name: 7-(3,3-dimethyl-2-oxidanylidene-butyl)-1,3-dimethyl-8-[[(2S)-2-methylpiperidin-1-ium-1-yl]methyl]purine-2,6-dione Openeye Name: 7-(3,3-dimethyl-2-oxo-butyl)-1,3-dimethyl-8-[[(2S)-2-methylpiperidin-1-ium-1-yl]methyl]purine-2,6-dione CAS Name: 7-(3,3-dimethyl-2-oxobutyl)-1,3-dimethyl-8-[[(2S)-2-methyl-1-piperidin-1-iumyl]methyl]purine-2,6-dione IUPAC Name: 7-(3,3-dimethyl-2-oxobutyl)-1,3-dimethyl-8-[[(2S)-2-methylpiperidin-1-ium-1-yl]methyl]purine-2,6-dione Traditional Name: 7-(2-keto-3,3-dimethyl-butyl)-1,3-dimethyl-8-[[(2S)-2-methylpiperidin-1-ium-1-yl]methyl]xanthine Formula: C20H32N5O3+ MolecularWeight: 390.49978

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCCC[NH+]1CC2=NC3=C(N2CC(=O)C(C)(C)C)C(=O)N(C(=O)N3C)C

Isomeric SMILES

C[C@H]1CCCC[NH+]1CC2=NC3=C(N2CC(=O)C(C)(C)C)C(=O)N(C(=O)N3C)C

InChI

InChI=1S/C20H31N5O3/c1-13-9-7-8-10-24(13)12-15-21-17-16(18(27)23(6)19(28)22(17)5)25(15)11-14(26)20(2,3)4/h13H,7-12H2,1-6H3/p+1/t13-/m0/s1