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

Systemtic Name: 7-hexyl-1,3-dimethyl-8-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]purine-2,6-dione Openeye Name: 7-hexyl-1,3-dimethyl-8-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]purine-2,6-dione CAS Name: 7-hexyl-1,3-dimethyl-8-[[(3R)-3-methyl-1-piperidin-1-iumyl]methyl]purine-2,6-dione IUPAC Name: 7-hexyl-1,3-dimethyl-8-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]purine-2,6-dione Traditional Name: 7-hexyl-1,3-dimethyl-8-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]xanthine Formula: C20H34N5O2+ MolecularWeight: 376.51626

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCN1C(=NC2=C1C(=O)N(C(=O)N2C)C)C[NH+]3CCCC(C3)C

Isomeric SMILES

CCCCCCN1C(=NC2=C1C(=O)N(C(=O)N2C)C)C[NH+]3CCC[C@H](C3)C

InChI

InChI=1S/C20H33N5O2/c1-5-6-7-8-12-25-16(14-24-11-9-10-15(2)13-24)21-18-17(25)19(26)23(4)20(27)22(18)3/h15H,5-14H2,1-4H3/p+1/t15-/m1/s1