3-(acetyloxymethyl)-7-[[2-[[1,5-bis(oxidanyl)-1,3,5-triazine-1,5-diium-2-yl]carbonylamino]-2-(4-hydroxyphenyl)ethanoyl]amino]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Systemtic Name: 3-(acetyloxymethyl)-7-[[2-[[1,5-bis(oxidanyl)-1,3,5-triazine-1,5-diium-2-yl]carbonylamino]-2-(4-hydroxyphenyl)ethanoyl]amino]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Openeye Name: 3-(acetoxymethyl)-7-[[2-[(1,5-dihydroxy-1,3,5-triazine-1,5-diium-2-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid CAS Name: 3-(acetyloxymethyl)-7-[[2-[[(1,5-dihydroxy-1,3,5-triazine-1,5-diium-2-yl)-oxomethyl]amino]-2-(4-hydroxyphenyl)-1-oxoethyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid IUPAC Name: 3-(acetyloxymethyl)-7-[[2-[(1,5-dihydroxy-1,3,5-triazine-1,5-diium-2-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Traditional Name: 3-(acetoxymethyl)-7-[[2-[(1,5-dihydroxy-s-triazine-1,5-diium-2-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-keto-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Formula: C22H22N6O10S+2 MolecularWeight: 562.50928

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)OCC1=C(N2C(C(C2=O)NC(=O)C(C3=CC=C(C=C3)O)NC(=O)C4=[N+](C=[N+](C=N4)O)O)SC1)C(=O)O

Isomeric SMILES

CC(=O)OCC1=C(N2C(C(C2=O)NC(=O)C(C3=CC=C(C=C3)O)NC(=O)C4=[N+](C=[N+](C=N4)O)O)SC1)C(=O)O

InChI

InChI=1S/C22H20N6O10S/c1-10(29)38-6-12-7-39-21-15(20(33)28(21)16(12)22(34)35)25-18(31)14(11-2-4-13(30)5-3-11)24-19(32)17-23-8-26(36)9-27(17)37/h2-5,8-9,14-15,21H,6-7H2,1H3,(H4-2,24,25,30,31,32,34,35,36,37)/p+2