1,3-dimethyl-8-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]-7-(2-morpholin-4-ium-4-ylethyl)purine-2,6-dione

Systemtic Name: 1,3-dimethyl-8-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]-7-(2-morpholin-4-ium-4-ylethyl)purine-2,6-dione Openeye Name: 1,3-dimethyl-8-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]-7-(2-morpholin-4-ium-4-ylethyl)purine-2,6-dione CAS Name: 1,3-dimethyl-8-[[(3R)-3-methyl-1-piperidin-1-iumyl]methyl]-7-[2-(4-morpholin-4-iumyl)ethyl]purine-2,6-dione IUPAC Name: 1,3-dimethyl-8-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]-7-(2-morpholin-4-ium-4-ylethyl)purine-2,6-dione Traditional Name: 1,3-dimethyl-8-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]-7-(2-morpholin-4-ium-4-ylethyl)xanthine Formula: C20H34N6O3+2 MolecularWeight: 406.52236

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCC[NH+](C1)CC2=NC3=C(N2CC[NH+]4CCOCC4)C(=O)N(C(=O)N3C)C

Isomeric SMILES

C[C@@H]1CCC[NH+](C1)CC2=NC3=C(N2CC[NH+]4CCOCC4)C(=O)N(C(=O)N3C)C

InChI

InChI=1S/C20H32N6O3/c1-15-5-4-6-25(13-15)14-16-21-18-17(19(27)23(3)20(28)22(18)2)26(16)8-7-24-9-11-29-12-10-24/h15H,4-14H2,1-3H3/p+2/t15-/m1/s1