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125455-64-3 molecular structure
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N-[(2R,4R,5S,6R)-2-{[(2R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-2-(4-nitrophenoxy)oxan-4-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

ChemBase ID: 106092
Molecular Formular: C22H31N3O13
Molecular Mass: 545.49384
Monoisotopic Mass: 545.18568807
SMILES and InChIs

SMILES:
CC(=O)NC1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]1[C@H]([C@H](O[C@@H](C1NC(=O)C)Oc1ccc(cc1)[N+](=O)[O-])CO)O)CO)O)O
Canonical SMILES:
OC[C@H]1O[C@H](Oc2ccc(cc2)[N+](=O)[O-])C([C@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H](C1NC(=O)C)O)O)NC(=O)C
InChI:
InChI=1S/C22H31N3O13/c1-9(28)23-15-19(32)17(30)13(7-26)36-21(15)38-20-16(24-10(2)29)22(37-14(8-27)18(20)31)35-12-5-3-11(4-6-12)25(33)34/h3-6,13-22,26-27,30-32H,7-8H2,1-2H3,(H,23,28)(H,24,29)/t13-,14-,15?,16?,17-,18+,19-,20-,21+,22+/m1/s1
InChIKey:
HXQAUFSCNOLKJP-XMLHVCALSA-N

Cite this record

CBID:106092 http://www.chembase.cn/molecule-106092.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[(2R,4R,5S,6R)-2-{[(2R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-2-(4-nitrophenoxy)oxan-4-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
IUPAC Traditional name
N-[(2R,4R,5S,6R)-2-{[(2R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-2-(4-nitrophenoxy)oxan-4-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
Synonyms
p-NITROPHENYL-2-ACETAMIDO-2-DEOXY-3-O-(2-ACETAMIDO-2-DEOXY-β-D-GLUCOPYRANOSYL)-α-D-GALACTOPYRANOSIDE
CAS Number
125455-64-3
PubChem SID
162089018
PubChem CID
71299664

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
02199033 external link Add to cart Please log in.
Data Source Data ID
PubChem 71299664 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.588891  H Acceptors 13 
H Donor LogD (pH = 5.5) -3.00531 
LogD (pH = 7.4) -3.0053346  Log P -3.0053093 
Molar Refractivity 122.1239 cm3 Polarizability 48.971577 Å3
Polar Surface Area 242.09 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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