7-[(3-oxidanyl-3,3-diphosphono-propyl)carbamoyloxymethyl]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Systemtic Name: 7-[(3-oxidanyl-3,3-diphosphono-propyl)carbamoyloxymethyl]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Openeye Name: 7-[(3-hydroxy-3,3-diphosphono-propyl)carbamoyloxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid CAS Name: 7-[[[(3-hydroxy-3,3-diphosphonopropyl)amino]-oxomethoxy]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid IUPAC Name: 7-[(3-hydroxy-3,3-diphosphonopropyl)carbamoyloxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Traditional Name: 7-[(3-hydroxy-3,3-diphosphono-propyl)carbamoyloxymethyl]-8-keto-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Formula: C12H18N2O12P2S MolecularWeight: 476.290042

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C12H18N2O12P2S/c15-8-6(9-14(8)7(10(16)17)1-4-29-9)5-26-11(18)13-3-2-12(19,27(20,21)22)28(23,24)25/h1,6,9,19H,2-5H2,(H,13,18)(H,16,17)(H2,20,21,22)(H2,23,24,25)