1-[3-[(3-azido-2-nitro-phenyl)carbonylamino]propanethioyloxy]-2,5-bis(oxidanylidene)-4-sulfanyl-pyrrolidine-3-sulfonic acid

Systemtic Name: 1-[3-[(3-azido-2-nitro-phenyl)carbonylamino]propanethioyloxy]-2,5-bis(oxidanylidene)-4-sulfanyl-pyrrolidine-3-sulfonic acid Openeye Name: 1-[3-[(3-azido-2-nitro-benzoyl)amino]propanethioyloxy]-2,5-dioxo-4-sulfanyl-pyrrolidine-3-sulfonic acid CAS Name: 1-[3-[[(3-azido-2-nitrophenyl)-oxomethyl]amino]-1-sulfanylidenepropoxy]-4-mercapto-2,5-dioxo-3-pyrrolidinesulfonic acid IUPAC Name: 1-[3-[(3-azido-2-nitrobenzoyl)amino]propanethioyloxy]-2,5-dioxo-4-sulfanylpyrrolidine-3-sulfonic acid Traditional Name: 1-[3-[(3-azido-2-nitro-benzoyl)amino]propanethioyloxy]-2,5-diketo-4-mercapto-pyrrolidine-3-sulfonic acid Formula: C14H12N6O9S3 MolecularWeight: 504.47488

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=C(C(=C1)N=[N+]=[N-])[N+](=O)[O-])C(=O)NCCC(=S)ON2C(=O)C(C(C2=O)S(=O)(=O)O)S

Isomeric SMILES

C1=CC(=C(C(=C1)N=[N+]=[N-])[N+](=O)[O-])C(=O)NCCC(=S)ON2C(=O)C(C(C2=O)S(=O)(=O)O)S

InChI

InChI=1S/C14H12N6O9S3/c15-18-17-7-3-1-2-6(9(7)20(24)25)12(21)16-5-4-8(30)29-19-13(22)10(31)11(14(19)23)32(26,27)28/h1-3,10-11,31H,4-5H2,(H,16,21)(H,26,27,28)