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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
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ChemBase ID:
105900
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Molecular Formular:
C20H18N6Na2O9S
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Molecular Mass:
564.43626
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Monoisotopic Mass:
564.06513575
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SMILES and InChIs
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
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Cite this record
CBID:105900 http://www.chembase.cn/molecule-105900.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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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
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IUPAC Traditional name
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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
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Synonyms
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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
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MOXALACTAM SODIUM SALT MIXED ISOMERS
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CAS Number
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EC Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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2.920229
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H Acceptors
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12
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H Donor
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2
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LogD (pH = 5.5)
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-4.256628
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LogD (pH = 7.4)
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-6.684071
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Log P
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0.17177607
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Molar Refractivity
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155.3783 cm3
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Polarizability
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45.876606 Å3
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Polar Surface Area
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211.96 Å2
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Rotatable Bonds
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9
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Lipinski's Rule of Five
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false
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PROPERTIES
PROPERTIES
Safety Information
Product Information
Bioassay(PubChem)
Storage Condition
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2-8°C, Desiccate
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Show
data source
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RTECS
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RN6824000
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Show
data source
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MSDS Link
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DETAILS
DETAILS
MP Biomedicals
PATENTS
PATENTS
PubChem Patent
Google Patent