1,3-dimethyl-7-phenacyl-8-(pyridin-3-ylmethylamino)purine-2,6-dione

Systemtic Name: 1,3-dimethyl-7-phenacyl-8-(pyridin-3-ylmethylamino)purine-2,6-dione Openeye Name: 1,3-dimethyl-7-phenacyl-8-(3-pyridylmethylamino)purine-2,6-dione CAS Name: 1,3-dimethyl-7-phenacyl-8-(3-pyridinylmethylamino)purine-2,6-dione IUPAC Name: 1,3-dimethyl-7-phenacyl-8-(pyridin-3-ylmethylamino)purine-2,6-dione Traditional Name: 1,3-dimethyl-7-phenacyl-8-(3-pyridylmethylamino)xanthine Formula: C21H20N6O3 MolecularWeight: 404.4219

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)NCC3=CN=CC=C3)CC(=O)C4=CC=CC=C4

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)NCC3=CN=CC=C3)CC(=O)C4=CC=CC=C4

InChI

InChI=1S/C21H20N6O3/c1-25-18-17(19(29)26(2)21(25)30)27(13-16(28)15-8-4-3-5-9-15)20(24-18)23-12-14-7-6-10-22-11-14/h3-11H,12-13H2,1-2H3,(H,23,24)