(E)-but-2-enedioic acid; 1-[8-(dimethylamino)-5-methyl-5-oxidanyl-oct-6-ynyl]-3-ethyl-7-propyl-purine-2,6-dione

Systemtic Name: (E)-but-2-enedioic acid; 1-[8-(dimethylamino)-5-methyl-5-oxidanyl-oct-6-ynyl]-3-ethyl-7-propyl-purine-2,6-dione Openeye Name: 1-[8-(dimethylamino)-5-hydroxy-5-methyl-oct-6-ynyl]-3-ethyl-7-propyl-purine-2,6-dione; fumaric acid CAS Name: (E)-2-butenedioic acid; 1-[8-(dimethylamino)-5-hydroxy-5-methyloct-6-ynyl]-3-ethyl-7-propylpurine-2,6-dione IUPAC Name: (E)-but-2-enedioic acid; 1-[8-(dimethylamino)-5-hydroxy-5-methyloct-6-ynyl]-3-ethyl-7-propylpurine-2,6-dione Traditional Name: 1-[8-(dimethylamino)-5-hydroxy-5-methyl-oct-6-ynyl]-3-ethyl-7-propyl-xanthine; fumaric acid Formula: C25H37N5O7 MolecularWeight: 519.59058

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Descriptors Computed from Structure

Canonical SMILES:

CCCN1C=NC2=C1C(=O)N(C(=O)N2CC)CCCCC(C)(C#CCN(C)C)O.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CCCN1C=NC2=C1C(=O)N(C(=O)N2CC)CCCCC(C)(C#CCN(C)C)O.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C21H33N5O3.C4H4O4/c1-6-13-24-16-22-18-17(24)19(27)26(20(28)25(18)7-2)15-9-8-11-21(3,29)12-10-14-23(4)5;5-3(6)1-2-4(7)8/h16,29H,6-9,11,13-15H2,1-5H3;1-2H,(H,5,6)(H,7,8)/b;2-1+