3,7-dimethylpurine-2,6-dione; ethane-1,2-diamine; (R)-[(2S,4R,6S)-6-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol; sulfuric acid

Systemtic Name: 3,7-dimethylpurine-2,6-dione; ethane-1,2-diamine; (R)-[(2S,4R,6S)-6-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol; sulfuric acid Openeye Name: 3,7-dimethylpurine-2,6-dione; ethane-1,2-diamine; (R)-(6-methoxy-4-quinolyl)-[(2S,4R,6S)-6-vinylquinuclidin-2-yl]methanol; sulfuric acid CAS Name: 3,7-dimethylpurine-2,6-dione; ethane-1,2-diamine; (R)-[(2S,4R,6S)-6-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxy-4-quinolinyl)methanol; sulfuric acid IUPAC Name: 3,7-dimethylpurine-2,6-dione; ethane-1,2-diamine; (R)-[(2S,4R,6S)-6-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol; sulfuric acid Traditional Name: 2-aminoethylamine; (R)-(6-methoxy-4-quinolyl)-[(2S,4R,6S)-6-vinylquinuclidin-2-yl]methanol; sulfuric acid; theobromine Formula: C58H82N16O12S MolecularWeight: 1227.43668

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Descriptors Computed from Structure

Canonical SMILES:

CN1C=NC2=C1C(=O)NC(=O)N2C.CN1C=NC2=C1C(=O)NC(=O)N2C.COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3C(C4)C=C)O.COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3C(C4)C=C)O.C(CN)N.C(CN)N.OS(=O)(=O)O

Isomeric SMILES

CN1C=NC2=C1C(=O)NC(=O)N2C.CN1C=NC2=C1C(=O)NC(=O)N2C.COC1=CC2=C(C=CN=C2C=C1)[C@H]([C@@H]3C[C@@H]4CCN3[C@@H](C4)C=C)O.COC1=CC2=C(C=CN=C2C=C1)[C@H]([C@@H]3C[C@@H]4CCN3[C@@H](C4)C=C)O.C(CN)N.C(CN)N.OS(=O)(=O)O

InChI

InChI=1S/2C20H24N2O2.2C7H8N4O2.2C2H8N2.H2O4S/c2*1-3-14-10-13-7-9-22(14)19(11-13)20(23)16-6-8-21-18-5-4-15(24-2)12-17(16)18;2*1-10-3-8-5-4(10)6(12)9-7(13)11(5)2;2*3-1-2-4;1-5(2,3)4/h2*3-6,8,12-14,19-20,23H,1,7,9-11H2,2H3;2*3H,1-2H3,(H,9,12,13);2*1-4H2;(H2,1,2,3,4)/t2*13-,14-,19+,20-;;;;;/m11...../s1