(E)-but-2-enedioic acid; 3-methyl-1-(5-methyl-5-oxidanyl-8-pyrrolidin-1-yl-oct-6-ynyl)-7-propyl-purine-2,6-dione

Systemtic Name: (E)-but-2-enedioic acid; 3-methyl-1-(5-methyl-5-oxidanyl-8-pyrrolidin-1-yl-oct-6-ynyl)-7-propyl-purine-2,6-dione Openeye Name: fumaric acid; 1-(5-hydroxy-5-methyl-8-pyrrolidin-1-yl-oct-6-ynyl)-3-methyl-7-propyl-purine-2,6-dione CAS Name: (E)-2-butenedioic acid; 1-[5-hydroxy-5-methyl-8-(1-pyrrolidinyl)oct-6-ynyl]-3-methyl-7-propylpurine-2,6-dione IUPAC Name: (E)-but-2-enedioic acid; 1-(5-hydroxy-5-methyl-8-pyrrolidin-1-yloct-6-ynyl)-3-methyl-7-propylpurine-2,6-dione Traditional Name: fumaric acid; 1-(5-hydroxy-5-methyl-8-pyrrolidino-oct-6-ynyl)-3-methyl-7-propyl-xanthine Formula: C26H37N5O7 MolecularWeight: 531.60128

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Descriptors Computed from Structure

Canonical SMILES:

CCCN1C=NC2=C1C(=O)N(C(=O)N2C)CCCCC(C)(C#CCN3CCCC3)O.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CCCN1C=NC2=C1C(=O)N(C(=O)N2C)CCCCC(C)(C#CCN3CCCC3)O.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C22H33N5O3.C4H4O4/c1-4-12-26-17-23-19-18(26)20(28)27(21(29)24(19)3)16-6-5-10-22(2,30)11-9-15-25-13-7-8-14-25;5-3(6)1-2-4(7)8/h17,30H,4-8,10,12-16H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+