(E)-but-2-enedioic acid; 1-[5-(diethylamino)-2-methyl-2-oxidanyl-pent-3-ynyl]-3-methyl-7-propyl-purine-2,6-dione

Systemtic Name: (E)-but-2-enedioic acid; 1-[5-(diethylamino)-2-methyl-2-oxidanyl-pent-3-ynyl]-3-methyl-7-propyl-purine-2,6-dione Openeye Name: 1-[5-(diethylamino)-2-hydroxy-2-methyl-pent-3-ynyl]-3-methyl-7-propyl-purine-2,6-dione; fumaric acid CAS Name: (E)-2-butenedioic acid; 1-[5-(diethylamino)-2-hydroxy-2-methylpent-3-ynyl]-3-methyl-7-propylpurine-2,6-dione IUPAC Name: (E)-but-2-enedioic acid; 1-[5-(diethylamino)-2-hydroxy-2-methylpent-3-ynyl]-3-methyl-7-propylpurine-2,6-dione Traditional Name: 1-[5-(diethylamino)-2-hydroxy-2-methyl-pent-3-ynyl]-3-methyl-7-propyl-xanthine; fumaric acid Formula: C23H33N5O7 MolecularWeight: 491.53742

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

CCCN1C=NC2=C1C(=O)N(C(=O)N2C)CC(C)(C#CCN(CC)CC)O.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C19H29N5O3.C4H4O4/c1-6-11-23-14-20-16-15(23)17(25)24(18(26)21(16)5)13-19(4,27)10-9-12-22(7-2)8-3;5-3(6)1-2-4(7)8/h14,27H,6-8,11-13H2,1-5H3;1-2H,(H,5,6)(H,7,8)/b;2-1+