disodium 7-[[2-[[1,5-bis(oxidanyl)-1,3,5-triazine-1,5-diium-2-yl]carbonylamino]-2-(4-hydroxyphenyl)ethanoyl]amino]-3-[[5-(carboxymethyl)-4-methyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanylmethyl]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

Systemtic Name: disodium 7-[[2-[[1,5-bis(oxidanyl)-1,3,5-triazine-1,5-diium-2-yl]carbonylamino]-2-(4-hydroxyphenyl)ethanoyl]amino]-3-[[5-(carboxymethyl)-4-methyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanylmethyl]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate Openeye Name: disodium 3-[[5-(carboxymethyl)-4-methyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanylmethyl]-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-carboxylate CAS Name: disodium 3-[[[5-(carboxymethyl)-4-methyl-1H-1,2,4-triazol-4-ium-3-yl]thio]methyl]-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-carboxylate IUPAC Name: disodium 3-[[5-(carboxymethyl)-4-methyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanylmethyl]-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-carboxylate Traditional Name: disodium 3-[[[5-(carboxymethyl)-4-methyl-1H-1,2,4-triazol-4-ium-3-yl]thio]methyl]-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-carboxylate Formula: C50H50N18Na2O20S4+6 MolecularWeight: 1397.28014

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Descriptors Computed from Structure

Canonical SMILES:

C[N+]1=C(NN=C1SCC2=C(N3C(C(C3=O)NC(=O)C(C4=CC=C(C=C4)O)NC(=O)C5=[N+](C=[N+](C=N5)O)O)SC2)C(=O)[O-])CC(=O)O.C[N+]1=C(NN=C1SCC2=C(N3C(C(C3=O)NC(=O)C(C4=CC=C(C=C4)O)NC(=O)C5=[N+](C=[N+](C=N5)O)O)SC2)C(=O)[O-])CC(=O)O.[Na+].[Na+]

Isomeric SMILES

C[N+]1=C(NN=C1SCC2=C(N3C(C(C3=O)NC(=O)C(C4=CC=C(C=C4)O)NC(=O)C5=[N+](C=[N+](C=N5)O)O)SC2)C(=O)[O-])CC(=O)O.C[N+]1=C(NN=C1SCC2=C(N3C(C(C3=O)NC(=O)C(C4=CC=C(C=C4)O)NC(=O)C5=[N+](C=[N+](C=N5)O)O)SC2)C(=O)[O-])CC(=O)O.[Na+].[Na+]

InChI

InChI=1S/2C25H23N9O10S2.2Na/c2*1-31-14(6-15(36)37)29-30-25(31)46-8-12-7-45-23-17(22(40)34(23)18(12)24(41)42)28-20(38)16(11-2-4-13(35)5-3-11)27-21(39)19-26-9-32(43)10-33(19)44;;/h2*2-5,9-10,16-17,23H,6-8H2,1H3,(H5-2,27,28,35,36,37,38,39,41,42,43,44);;/q;;2*+1/p+4