(E)-but-2-enedioic acid; 3-methyl-1-[4-methyl-7-(4-methylpiperazin-1-yl)-4-oxidanyl-hept-5-ynyl]-7-propyl-purine-2,6-dione

Systemtic Name: (E)-but-2-enedioic acid; 3-methyl-1-[4-methyl-7-(4-methylpiperazin-1-yl)-4-oxidanyl-hept-5-ynyl]-7-propyl-purine-2,6-dione Openeye Name: fumaric acid; 1-[4-hydroxy-4-methyl-7-(4-methylpiperazin-1-yl)hept-5-ynyl]-3-methyl-7-propyl-purine-2,6-dione CAS Name: (E)-2-butenedioic acid; 1-[4-hydroxy-4-methyl-7-(4-methyl-1-piperazinyl)hept-5-ynyl]-3-methyl-7-propylpurine-2,6-dione IUPAC Name: (E)-but-2-enedioic acid; 1-[4-hydroxy-4-methyl-7-(4-methylpiperazin-1-yl)hept-5-ynyl]-3-methyl-7-propylpurine-2,6-dione Traditional Name: fumaric acid; 1-[4-hydroxy-4-methyl-7-(4-methylpiperazino)hept-5-ynyl]-3-methyl-7-propyl-xanthine Formula: C26H38N6O7 MolecularWeight: 546.61592

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Descriptors Computed from Structure

Canonical SMILES:

CCCN1C=NC2=C1C(=O)N(C(=O)N2C)CCCC(C)(C#CCN3CCN(CC3)C)O.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CCCN1C=NC2=C1C(=O)N(C(=O)N2C)CCCC(C)(C#CCN3CCN(CC3)C)O.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C22H34N6O3.C4H4O4/c1-5-10-27-17-23-19-18(27)20(29)28(21(30)25(19)4)12-7-9-22(2,31)8-6-11-26-15-13-24(3)14-16-26;5-3(6)1-2-4(7)8/h17,31H,5,7,9-16H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;2-1+