(E)-but-2-enedioic acid; 3-ethyl-1-(3-methyl-3-oxidanyl-6-pyrrolidin-1-yl-hex-4-ynyl)-7-propyl-purine-2,6-dione

Systemtic Name: (E)-but-2-enedioic acid; 3-ethyl-1-(3-methyl-3-oxidanyl-6-pyrrolidin-1-yl-hex-4-ynyl)-7-propyl-purine-2,6-dione Openeye Name: 3-ethyl-1-(3-hydroxy-3-methyl-6-pyrrolidin-1-yl-hex-4-ynyl)-7-propyl-purine-2,6-dione; fumaric acid CAS Name: (E)-2-butenedioic acid; 3-ethyl-1-[3-hydroxy-3-methyl-6-(1-pyrrolidinyl)hex-4-ynyl]-7-propylpurine-2,6-dione IUPAC Name: (E)-but-2-enedioic acid; 3-ethyl-1-(3-hydroxy-3-methyl-6-pyrrolidin-1-ylhex-4-ynyl)-7-propylpurine-2,6-dione Traditional Name: 3-ethyl-1-(3-hydroxy-3-methyl-6-pyrrolidino-hex-4-ynyl)-7-propyl-xanthine; fumaric acid Formula: C25H35N5O7 MolecularWeight: 517.5747

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Descriptors Computed from Structure

Canonical SMILES:

CCCN1C=NC2=C1C(=O)N(C(=O)N2CC)CCC(C)(C#CCN3CCCC3)O.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CCCN1C=NC2=C1C(=O)N(C(=O)N2CC)CCC(C)(C#CCN3CCCC3)O.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C21H31N5O3.C4H4O4/c1-4-11-24-16-22-18-17(24)19(27)26(20(28)25(18)5-2)15-10-21(3,29)9-8-14-23-12-6-7-13-23;5-3(6)1-2-4(7)8/h16,29H,4-7,10-15H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+