3-[[6-(2-azanyl-2-azanylidene-ethyl)sulfanylpyrimidin-4-yl]sulfanylmethyl]-7-[[(2E)-2-(2-azanyl-1,3-thiazol-4-yl)-2-methoxyimino-ethanoyl]amino]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Systemtic Name: 3-[[6-(2-azanyl-2-azanylidene-ethyl)sulfanylpyrimidin-4-yl]sulfanylmethyl]-7-[[(2E)-2-(2-azanyl-1,3-thiazol-4-yl)-2-methoxyimino-ethanoyl]amino]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Openeye Name: 3-[[6-(2-amino-2-imino-ethyl)sulfanylpyrimidin-4-yl]sulfanylmethyl]-7-[[(2E)-2-(2-aminothiazol-4-yl)-2-methoxyimino-acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid CAS Name: 3-[[[6-[(2-amino-2-iminoethyl)thio]-4-pyrimidinyl]thio]methyl]-7-[[(2E)-2-(2-amino-4-thiazolyl)-2-methoxyimino-1-oxoethyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid IUPAC Name: 3-[[6-(2-amino-2-iminoethyl)sulfanylpyrimidin-4-yl]sulfanylmethyl]-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Traditional Name: 3-[[[6-[(2-amino-2-imino-ethyl)thio]pyrimidin-4-yl]thio]methyl]-7-[[(2E)-2-(2-aminothiazol-4-yl)-2-methyloximino-acetyl]amino]-8-keto-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Formula: C20H21N9O5S4 MolecularWeight: 595.69804

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)CSC4=CC(=NC=N4)SCC(=N)N)C(=O)O

Isomeric SMILES

CO/N=C(\C1=CSC(=N1)N)/C(=O)NC2C3N(C2=O)C(=C(CS3)CSC4=CC(=NC=N4)SCC(=N)N)C(=O)O

InChI

InChI=1S/C20H21N9O5S4/c1-34-28-13(9-5-38-20(23)26-9)16(30)27-14-17(31)29-15(19(32)33)8(4-37-18(14)29)3-35-11-2-12(25-7-24-11)36-6-10(21)22/h2,5,7,14,18H,3-4,6H2,1H3,(H3,21,22)(H2,23,26)(H,27,30)(H,32,33)/b28-13+