(E)-but-2-enedioate; 1,4,6,7-tetrahydrothiopyrano[3,4-d]imidazol-4-ylmethanamine

Systemtic Name: (E)-but-2-enedioate; 1,4,6,7-tetrahydrothiopyrano[3,4-d]imidazol-4-ylmethanamine Openeye Name: (E)-but-2-enedioate; 1,4,6,7-tetrahydrothiopyrano[3,4-d]imidazol-4-ylmethanamine CAS Name: (E)-2-butenedioate; 1,4,6,7-tetrahydrothiopyrano[3,4-d]imidazol-4-ylmethanamine IUPAC Name: (E)-but-2-enedioate; 1,4,6,7-tetrahydrothiopyrano[3,4-d]imidazol-4-ylmethanamine Traditional Name: 1,4,6,7-tetrahydrothiopyran[3,4-d]imidazol-4-ylmethylamine trifumarate Formula: C26H28N6O12S2-6 MolecularWeight: 680.66352

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Descriptors Computed from Structure

Canonical SMILES:

C1CSC(C2=C1NC=N2)CN.C1CSC(C2=C1NC=N2)CN.C(=CC(=O)[O-])C(=O)[O-].C(=CC(=O)[O-])C(=O)[O-].C(=CC(=O)[O-])C(=O)[O-]

Isomeric SMILES

C1C2=C(N=CN2)C(SC1)CN.C1C2=C(N=CN2)C(SC1)CN.C(=C/C(=O)[O-])\C(=O)[O-].C(=C/C(=O)[O-])\C(=O)[O-].C(=C/C(=O)[O-])\C(=O)[O-]

InChI

InChI=1S/2C7H11N3S.3C4H4O4/c2*8-3-6-7-5(1-2-11-6)9-4-10-7;3*5-3(6)1-2-4(7)8/h2*4,6H,1-3,8H2,(H,9,10);3*1-2H,(H,5,6)(H,7,8)/p-6/b;;3*2-1+