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

Systemtic Name: 7-methyl-7-(4-oxidanyl-4,4-diphosphono-butanoyl)oxy-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Openeye Name: 7-(4-hydroxy-4,4-diphosphono-butanoyl)oxy-7-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid CAS Name: 7-(4-hydroxy-1-oxo-4,4-diphosphonobutoxy)-7-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid IUPAC Name: 7-(4-hydroxy-4,4-diphosphonobutanoyl)oxy-7-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Traditional Name: 7-(4-hydroxy-4,4-diphosphono-butanoyl)oxy-8-keto-7-methyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Formula: C12H17NO12P2S MolecularWeight: 461.275402

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Descriptors Computed from Structure

Canonical SMILES:

CC1(C2N(C1=O)C(=CCS2)C(=O)O)OC(=O)CCC(O)(P(=O)(O)O)P(=O)(O)O

Isomeric SMILES

CC1(C2N(C1=O)C(=CCS2)C(=O)O)OC(=O)CCC(O)(P(=O)(O)O)P(=O)(O)O

InChI

InChI=1S/C12H17NO12P2S/c1-11(9(17)13-6(8(15)16)3-5-28-10(11)13)25-7(14)2-4-12(18,26(19,20)21)27(22,23)24/h3,10,18H,2,4-5H2,1H3,(H,15,16)(H2,19,20,21)(H2,22,23,24)