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7284-16-4 molecular structure
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N-[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

ChemBase ID: 155524
Molecular Formular: C22H31N3O13
Molecular Mass: 545.49384
Monoisotopic Mass: 545.18568807
SMILES and InChIs

SMILES:
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]1[C@H](O[C@H]([C@@H]([C@H]1O)NC(=O)C)Oc1ccc(cc1)[N+](=O)[O-])CO)CO)O)O
Canonical SMILES:
OC[C@H]1O[C@@H](Oc2ccc(cc2)[N+](=O)[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)O)NC(=O)C
InChI:
InChI=1S/C22H31N3O13/c1-9(28)23-15-18(31)17(30)13(7-26)36-22(15)38-20-14(8-27)37-21(16(19(20)32)24-10(2)29)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:
HWBFEVWOQMUQIE-MVEDJEFUSA-N

Cite this record

CBID:155524 http://www.chembase.cn/molecule-155524.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
IUPAC Traditional name
N-[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
Synonyms
4-Nitrophenyl N,N′-diacetyl-β-D-chitobioside
4-Nitrophenyl 2-(Acetylamino)-4-O-[2-(acetylamino)-2-deoxy-β-D-glucopyranosyl]-2-deoxy-β-D-glucopyranoside
p-Nitrophenyl-N,N'-diacetylchitobioside
4-Nitrophenyl N,N-Diacetyl-β-D-chitobioside
CAS Number
7284-16-4
MDL Number
MFCD00133738
Beilstein Number
1445509
PubChem SID
24897770
162249662
PubChem CID
10907699

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 10907699 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Rotatable Bonds Lipinski's Rule of Five false 
Acid pKa 11.61962  H Acceptors 13 
H Donor LogD (pH = 5.5) -3.00531 
LogD (pH = 7.4) -3.005333  Log P -3.0053093 
Molar Refractivity 122.1239 cm3 Polarizability 48.971577 Å3
Polar Surface Area 242.09 Å2

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMF: soluble25 mg/mL, clear, light yellow expand Show data source
DMSO expand Show data source
Apperance
Off-White Solid expand Show data source
Melting Point
211-212°C (dec.) expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
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
2-8°C expand Show data source
Purity
≥99% (TLC) expand Show data source
≥99.0% (TLC) expand Show data source
Certificate of Analysis
Download expand Show data source
Impurities
≤5% water expand Show data source
Empirical Formula (Hill Notation)
C22H31N3O13 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 73623 external link
Other Notes
Substrate for the assay of chitobiosidase1

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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