disodium (6R,7R)-7-[2-carboxylato-2-(4-hydroxyphenyl)acetamido]-7-methoxy-3-{[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

• ChemBase ID: 105900
• Molecular Formular: C20H18N6Na2O9S
• Molecular Mass: 564.43626
• Monoisotopic Mass: 564.06513575
• SMILES: [Na+].[Na+].O=C1N2C(=C(CO[C@@H]2[C@]1(OC)NC(=O)C(c1ccc(O)cc1)C(=O)[O-])CSc1nnnn1C)C(=O)[O-]
• Canonical SMILES: CO[C@@]1(NC(=O)C(c2ccc(cc2)O)C(=O)[O-])C(=O)N2[C@@H]1OCC(=C2C(=O)[O-])CSc1nnnn1C.[Na+].[Na+]
• InChI: InChI=1S/C20H20N6O9S.2Na/c1-25-19(22-23-24-25)36-8-10-7-35-18-20(34-2,17(33)26(18)13(10)16(31)32)21-14(28)12(15(29)30)9-3-5-11(27)6-4-9;;/h3-6,12,18,27H,7-8H2,1-2H3,(H,21,28)(H,29,30)(H,31,32);;/q;2*+1/p-2/t12?,18-,20+;;/m1../s1
• InChIKey: GRIXGZQULWMCLU-HUTAOCTPSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium (6R,7R)-7-[2-carboxylato-2-(4-hydroxyphenyl)acetamido]-7-methoxy-3-{[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• IUPAC Traditional name: disodium (6R,7R)-7-[2-carboxylato-2-(4-hydroxyphenyl)acetamido]-7-methoxy-3-{[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• Synonyms: 7-[[Carboxy(4-hydroxyphenyl)acetyl]amino]-7-methoxy-3-[[(1-methyl-1H-tetrazol-5-yl)thio]methyl]-8-oxo-5-oxa-1-azabicyclo[4.2.o]oct-2-ene-2-carboxylic acid, disodium salt; MOXALACTAM SODIUM SALT MIXED ISOMERS

Database IDs

• CAS Number: 64953-12-4
• EC Number: 265-288-4
• PubChem SID: 162092909
• PubChem CID: 441242

CALCULATED PROPERTIES

• Acid pKa: 2.920229
• H Acceptors: 12
• H Donor: 2
• LogD (pH = 5.5): -4.256628
• LogD (pH = 7.4): -6.684071
• Log P: 0.17177607
• Molar Refractivity: 155.3783 cm^3
• Polarizability: 45.876606 Å^3
• Polar Surface Area: 211.96 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: 2-8°C, Desiccate
• RTECS: RN6824000

DETAILS

MP Biomedicals - 02195040

Sodium Salt Mixed Isomers