3,7-dimethyl-8-(2-morpholin-4-ium-4-ylethylamino)-1-(phenylmethyl)purine-2,6-dione

Systemtic Name: 3,7-dimethyl-8-(2-morpholin-4-ium-4-ylethylamino)-1-(phenylmethyl)purine-2,6-dione Openeye Name: 1-benzyl-3,7-dimethyl-8-(2-morpholin-4-ium-4-ylethylamino)purine-2,6-dione CAS Name: 3,7-dimethyl-8-[2-(4-morpholin-4-iumyl)ethylamino]-1-(phenylmethyl)purine-2,6-dione IUPAC Name: 1-benzyl-3,7-dimethyl-8-(2-morpholin-4-ium-4-ylethylamino)purine-2,6-dione Traditional Name: 1-benzyl-3,7-dimethyl-8-(2-morpholin-4-ium-4-ylethylamino)xanthine Formula: C20H27N6O3+ MolecularWeight: 399.46678

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(N=C1NCC[NH+]3CCOCC3)N(C(=O)N(C2=O)CC4=CC=CC=C4)C

Isomeric SMILES

CN1C2=C(N=C1NCC[NH+]3CCOCC3)N(C(=O)N(C2=O)CC4=CC=CC=C4)C

InChI

InChI=1S/C20H26N6O3/c1-23-16-17(22-19(23)21-8-9-25-10-12-29-13-11-25)24(2)20(28)26(18(16)27)14-15-6-4-3-5-7-15/h3-7H,8-14H2,1-2H3,(H,21,22)/p+1