(E)-but-2-enedioic acid; 1-[6-(dimethylamino)-3-methyl-3-oxidanyl-hex-4-ynyl]-3-methyl-7-propyl-purine-2,6-dione

Systemtic Name: (E)-but-2-enedioic acid; 1-[6-(dimethylamino)-3-methyl-3-oxidanyl-hex-4-ynyl]-3-methyl-7-propyl-purine-2,6-dione Openeye Name: 1-[6-(dimethylamino)-3-hydroxy-3-methyl-hex-4-ynyl]-3-methyl-7-propyl-purine-2,6-dione; fumaric acid CAS Name: (E)-2-butenedioic acid; 1-[6-(dimethylamino)-3-hydroxy-3-methylhex-4-ynyl]-3-methyl-7-propylpurine-2,6-dione IUPAC Name: (E)-but-2-enedioic acid; 1-[6-(dimethylamino)-3-hydroxy-3-methylhex-4-ynyl]-3-methyl-7-propylpurine-2,6-dione Traditional Name: 1-[6-(dimethylamino)-3-hydroxy-3-methyl-hex-4-ynyl]-3-methyl-7-propyl-xanthine; fumaric acid Formula: C22H31N5O7 MolecularWeight: 477.51084

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C18H27N5O3.C4H4O4/c1-6-10-22-13-19-15-14(22)16(24)23(17(25)21(15)5)12-9-18(2,26)8-7-11-20(3)4;5-3(6)1-2-4(7)8/h13,26H,6,9-12H2,1-5H3;1-2H,(H,5,6)(H,7,8)/b;2-1+