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

Systemtic Name: 1,3-dimethyl-7-(3-methylbutyl)-8-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]purine-2,6-dione Openeye Name: 7-isopentyl-1,3-dimethyl-8-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]purine-2,6-dione CAS Name: 1,3-dimethyl-7-(3-methylbutyl)-8-[[(3S)-3-methyl-1-piperidin-1-iumyl]methyl]purine-2,6-dione IUPAC Name: 1,3-dimethyl-7-(3-methylbutyl)-8-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]purine-2,6-dione Traditional Name: 7-isoamyl-1,3-dimethyl-8-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]xanthine Formula: C19H32N5O2+ MolecularWeight: 362.48968

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCC[NH+](C1)CC2=NC3=C(N2CCC(C)C)C(=O)N(C(=O)N3C)C

Isomeric SMILES

C[C@H]1CCC[NH+](C1)CC2=NC3=C(N2CCC(C)C)C(=O)N(C(=O)N3C)C

InChI

InChI=1S/C19H31N5O2/c1-13(2)8-10-24-15(12-23-9-6-7-14(3)11-23)20-17-16(24)18(25)22(5)19(26)21(17)4/h13-14H,6-12H2,1-5H3/p+1/t14-/m0/s1