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64953-12-4 molecular structure
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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

ChemBase ID: 105900
Molecular Formular: C20H18N6Na2O9S
Molecular Mass: 564.43626
Monoisotopic Mass: 564.06513575
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

Cite this record

CBID:105900 http://www.chembase.cn/molecule-105900.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
64953-12-4
EC Number
265-288-4
PubChem SID
162092909
PubChem CID
441242

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
02195040 external link Add to cart Please log in.
Data Source Data ID
PubChem 441242 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.920229  H Acceptors 12 
H Donor LogD (pH = 5.5) -4.256628 
LogD (pH = 7.4) -6.684071  Log P 0.17177607 
Molar Refractivity 155.3783 cm3 Polarizability 45.876606 Å3
Polar Surface Area 211.96 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Condition
2-8°C, Desiccate expand Show data source
RTECS
RN6824000 expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02195040 external link
Sodium Salt Mixed Isomers

REFERENCES

REFERENCES

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PATENTS

PATENTS

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