7-[(4-oxidanyl-4,4-diphosphono-butyl)carbamoyloxymethyl]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Systemtic Name: 7-[(4-oxidanyl-4,4-diphosphono-butyl)carbamoyloxymethyl]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Openeye Name: 7-[(4-hydroxy-4,4-diphosphono-butyl)carbamoyloxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid CAS Name: 7-[[[(4-hydroxy-4,4-diphosphonobutyl)amino]-oxomethoxy]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid IUPAC Name: 7-[(4-hydroxy-4,4-diphosphonobutyl)carbamoyloxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Traditional Name: 7-[(4-hydroxy-4,4-diphosphono-butyl)carbamoyloxymethyl]-8-keto-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Formula: C13H20N2O12P2S MolecularWeight: 490.316622

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Descriptors Computed from Structure

Canonical SMILES:

C1C=C(N2C(S1)C(C2=O)COC(=O)NCCCC(O)(P(=O)(O)O)P(=O)(O)O)C(=O)O

Isomeric SMILES

C1C=C(N2C(S1)C(C2=O)COC(=O)NCCCC(O)(P(=O)(O)O)P(=O)(O)O)C(=O)O

InChI

InChI=1S/C13H20N2O12P2S/c16-9-7(10-15(9)8(11(17)18)2-5-30-10)6-27-12(19)14-4-1-3-13(20,28(21,22)23)29(24,25)26/h2,7,10,20H,1,3-6H2,(H,14,19)(H,17,18)(H2,21,22,23)(H2,24,25,26)