Cas no 104023-63-4 (Pyridinium,4-[[(6R,7R)-2-carboxy-8-oxo-3-[[(1,2,5,6-tetrahydro-2-methyl-5,6-dioxo-1,2,4-triazin-3-yl)thio]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-(phenylmethyl)-,inner salt, monosodium salt (9CI))

Pyridinium,4-[[(6R,7R)-2-carboxy-8-oxo-3-[[(1,2,5,6-tetrahydro-2-methyl-5,6-dioxo-1,2,4-triazin-3-yl)thio]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-(phenylmethyl)-,inner salt, monosodium salt (9CI) structure
104023-63-4 structure
Product Name:Pyridinium,4-[[(6R,7R)-2-carboxy-8-oxo-3-[[(1,2,5,6-tetrahydro-2-methyl-5,6-dioxo-1,2,4-triazin-3-yl)thio]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-(phenylmethyl)-,inner salt, monosodium salt (9CI)
CAS No:104023-63-4
MF:C24H21N6NaO5S2
MW:560.58051276207
CID:166678
PubChem ID:23699695
Update Time:2025-04-19

Pyridinium,4-[[(6R,7R)-2-carboxy-8-oxo-3-[[(1,2,5,6-tetrahydro-2-methyl-5,6-dioxo-1,2,4-triazin-3-yl)thio]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-(phenylmethyl)-,inner salt, monosodium salt (9CI) Chemical and Physical Properties

Names and Identifiers

    • Pyridinium,4-[[(6R,7R)-2-carboxy-8-oxo-3-[[(1,2,5,6-tetrahydro-2-methyl-5,6-dioxo-1,2,4-triazin-3-yl)thio]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-(phenylmethyl)-,inner salt, monosodium salt (9CI)
    • Pyridinium,4-[[(6R,7R)-2-carboxy-8-oxo-3-[[(1,2,5,6-tetrahydro-2-methyl-5,6-dioxo-1,2,4-triazin-3-yl)thio]methyl]-5-thia-1-az
    • Pyridinium,4-[[(6R,7R)-2-carboxy-8-oxo-3-[[(1,2,5,6-tetrahydro-2-methyl-5,6-dioxo-1,2,4-triazin-3-yl)thio]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-(phenylmethyl)-,inner salt, monosodiu
    • sodium (6R,7S)-7-[(1-benzylpyridin-4-ylidene)amino]-3-[(2-methyl-5,6-d ioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4 .2.0]oct-2-ene-2-carboxylate
    • L 652813
    • sodium (6R,7S)-7-[(1-benzylpyridin-4(1H)-ylidene)amino]-3-{[(2-methyl-5,6-dioxo-1,2,5,6-tetrahydro-1,2,4-triazin-3-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
    • DTXSID70908726
    • 104023-63-4
    • Sodium 7-[(1-benzylpyridin-4(1H)-ylidene)amino]-3-{[(2-methyl-5,6-dioxo-1,2,5,6-tetrahydro-1,2,4-triazin-3-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
    • sodium;(6R,7S)-7-[(1-benzylpyridin-4-ylidene)amino]-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
    • Inchi： 1S/C24H22N6O5S2.Na/c1-28-24(26-19(31)20(32)27-28)37-13-15-12-36-22-17(21(33)30(22)18(15)23(34)35)25-16-7-9-29(10-8-16)11-14-5-3-2-4-6-14;/h2-10,17,22H,11-13H2,1H3,(H,27,32)(H,34,35);/q;+1/p-1/t17-,22+;/m0./s1
    • InChI Key： HXSQWCAKUWKQMD-OTCZLQCGSA-M
    • SMILES： S1CC(CSC2=NC(C(NN2C)=O)=O)=C(C(=O)[O-])N2C([C@@H]([C@@H]12)/N=C1/C=CN(CC2C=CC=CC=2)C=C/1)=O.[Na+]

Computed Properties

  • Exact Mass: 560.09153
  • Monoisotopic Mass: 560.09125442g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 9
  • Heavy Atom Count: 38
  • Rotatable Bond Count: 6
  • Complexity: 1150
  • Covalently-Bonded Unit Count: 2
  • Defined Atom Stereocenter Count: 2
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Surface Charge: 0
  • Tautomer Count: 4
  • XLogP3: nothing
  • Topological Polar Surface Area: 188?2

Experimental Properties

  • Color/Form: Solid powder
  • PSA: 137.81

Pyridinium,4-[[(6R,7R)-2-carboxy-8-oxo-3-[[(1,2,5,6-tetrahydro-2-methyl-5,6-dioxo-1,2,4-triazin-3-yl)thio]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-(phenylmethyl)-,inner salt, monosodium salt (9CI) Security Information

  • Signal Word：Warning
  • Storage Condition：Dry, dark and store at 0-4℃ for short term (days to weeks) or -20℃ for long term (Store correctly 2-3years).

Pyridinium,4-[[(6R,7R)-2-carboxy-8-oxo-3-[[(1,2,5,6-tetrahydro-2-methyl-5,6-dioxo-1,2,4-triazin-3-yl)thio]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-(phenylmethyl)-,inner salt, monosodium salt (9CI) Related Literature

104023-63-4 (Pyridinium,4-[[(6R,7R)-2-carboxy-8-oxo-3-[[(1,2,5,6-tetrahydro-2-methyl-5,6-dioxo-1,2,4-triazin-3-yl)thio]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-(phenylmethyl)-,inner salt, monosodium salt (9CI)) Related Products

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