4-[5-[(3aS,4S,6aR)-2-oxidanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyloxy]-3-nitro-benzenesulfonic acid

Systemtic Name: 4-[5-[(3aS,4S,6aR)-2-oxidanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyloxy]-3-nitro-benzenesulfonic acid Openeye Name: 4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyloxy]-3-nitro-benzenesulfonic acid CAS Name: 4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-1-oxopentoxy]-3-nitrobenzenesulfonic acid IUPAC Name: 4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyloxy]-3-nitrobenzenesulfonic acid Traditional Name: 4-[5-[(3aS,4S,6aR)-2-keto-1,3,3a,4,6,6a-hexahydrothien[3,4-d]imidazol-4-yl]pentanoyloxy]-3-nitro-besylic acid Formula: C16H19N3O8S2 MolecularWeight: 445.46736

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Descriptors Computed from Structure

Canonical SMILES:

C1C2C(C(S1)CCCCC(=O)OC3=C(C=C(C=C3)S(=O)(=O)O)[N+](=O)[O-])NC(=O)N2

Isomeric SMILES

C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)OC3=C(C=C(C=C3)S(=O)(=O)O)[N+](=O)[O-])NC(=O)N2

InChI

InChI=1S/C16H19N3O8S2/c20-14(4-2-1-3-13-15-10(8-28-13)17-16(21)18-15)27-12-6-5-9(29(24,25)26)7-11(12)19(22)23/h5-7,10,13,15H,1-4,8H2,(H2,17,18,21)(H,24,25,26)/t10-,13-,15-/m0/s1