(E)-but-2-enedioic acid; 2-ethoxy-9-(methoxymethyl)-6-piperazin-1-yl-purine

Systemtic Name: (E)-but-2-enedioic acid; 2-ethoxy-9-(methoxymethyl)-6-piperazin-1-yl-purine Openeye Name: 2-ethoxy-9-(methoxymethyl)-6-piperazin-1-yl-purine; fumaric acid CAS Name: (E)-2-butenedioic acid; 2-ethoxy-9-(methoxymethyl)-6-(1-piperazinyl)purine IUPAC Name: (E)-but-2-enedioic acid; 2-ethoxy-9-(methoxymethyl)-6-piperazin-1-ylpurine Traditional Name: 2-ethoxy-9-(methoxymethyl)-6-piperazino-purine; fumaric acid Formula: C17H24N6O6 MolecularWeight: 408.40906

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=NC2=C(C(=N1)N3CCNCC3)N=CN2COC.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CCOC1=NC2=C(C(=N1)N3CCNCC3)N=CN2COC.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C13H20N6O2.C4H4O4/c1-3-21-13-16-11(18-6-4-14-5-7-18)10-12(17-13)19(8-15-10)9-20-2;5-3(6)1-2-4(7)8/h8,14H,3-7,9H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+