(E)-but-2-enedioic acid; 2-methoxy-9-(methylsulfanylmethyl)-6-piperazin-1-yl-purine

Systemtic Name: (E)-but-2-enedioic acid; 2-methoxy-9-(methylsulfanylmethyl)-6-piperazin-1-yl-purine Openeye Name: fumaric acid; 2-methoxy-9-(methylsulfanylmethyl)-6-piperazin-1-yl-purine CAS Name: (E)-2-butenedioic acid; 2-methoxy-9-[(methylthio)methyl]-6-(1-piperazinyl)purine IUPAC Name: (E)-but-2-enedioic acid; 2-methoxy-9-(methylsulfanylmethyl)-6-piperazin-1-ylpurine Traditional Name: fumaric acid; 2-methoxy-9-[(methylthio)methyl]-6-piperazino-purine Formula: C16H22N6O5S MolecularWeight: 410.44808

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Descriptors Computed from Structure

Canonical SMILES:

COC1=NC2=C(C(=N1)N3CCNCC3)N=CN2CSC.C(=CC(=O)O)C(=O)O

Isomeric SMILES

COC1=NC2=C(C(=N1)N3CCNCC3)N=CN2CSC.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C12H18N6OS.C4H4O4/c1-19-12-15-10(17-5-3-13-4-6-17)9-11(16-12)18(7-14-9)8-20-2;5-3(6)1-2-4(7)8/h7,13H,3-6,8H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+