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67068-85-3 molecular structure
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2-{[(3S,4S,5R,6S)-3-acetamido-5-{[(2R,3S,4S,5R,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}propanoic acid

ChemBase ID: 154557
Molecular Formular: C19H32N2O13
Molecular Mass: 496.46298
Monoisotopic Mass: 496.19043909
SMILES and InChIs

SMILES:
CC(C(=O)O)O[C@@H]1[C@H]([C@@H](OC([C@H]1NC(=O)C)O)CO)O[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)CO)O)O)NC(=O)C
Canonical SMILES:
OC[C@@H]1OC(O)[C@H]([C@@H]([C@H]1O[C@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1NC(=O)C)O)O)OC(C(=O)O)C)NC(=O)C
InChI:
InChI=1S/C19H32N2O13/c1-6(17(28)29)31-16-12(21-8(3)25)18(30)32-10(5-23)15(16)34-19-11(20-7(2)24)14(27)13(26)9(4-22)33-19/h6,9-16,18-19,22-23,26-27,30H,4-5H2,1-3H3,(H,20,24)(H,21,25)(H,28,29)/t6?,9-,10-,11-,12-,13-,14-,15-,16-,18?,19+/m0/s1
InChIKey:
WQKIVDUWFNRJHE-VFCBVHBBSA-N

Cite this record

CBID:154557 http://www.chembase.cn/molecule-154557.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{[(3S,4S,5R,6S)-3-acetamido-5-{[(2R,3S,4S,5R,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}propanoic acid
IUPAC Traditional name
2-{[(3S,4S,5R,6S)-3-acetamido-5-{[(2R,3S,4S,5R,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}propanoic acid
Synonyms
β-GlcNAc-(1→4)-MurNAc
N-Acetyl-4-O-[2-(acetylamino)-2-deoxy-β-D-glucopyranosyl]-muramic acid
CAS Number
67068-85-3
PubChem SID
162248695
PubChem CID
71311901

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
57456 external link Add to cart Please log in.
Data Source Data ID
PubChem 71311901 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors 13  H Donor
LogD (pH = 5.5) -6.64032  LogD (pH = 7.4) -7.9824705 
Log P -4.589571  Molar Refractivity 105.869 cm3
Polarizability 43.66624 Å3 Polar Surface Area 233.57 Å2
Rotatable Bonds Lipinski's Rule of Five false 
Acid pKa 3.4384646 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
≥97.0% (TLC) expand Show data source
Empirical Formula (Hill Notation)
C19H32N2O13 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 57456 external link
Other Notes
Bacterial cell wall muramyl disaccharide

REFERENCES

REFERENCES

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PATENTS

PATENTS

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