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1144040-14-1 molecular structure
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N-[(2R,3R,4R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-(4-nitrophenoxy)-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]acetamide

ChemBase ID: 175295
Molecular Formular: C20H28N2O13
Molecular Mass: 504.44192
Monoisotopic Mass: 504.15913897
SMILES and InChIs

SMILES:
[C@H]1([C@@H]([C@@H]([C@H](O[C@H]1CO)Oc1ccc(cc1)[N+](=O)[O-])NC(=O)C)O[C@H]1O[C@H]([C@@H]([C@@H]([C@@H]1O)O)O)CO)O
Canonical SMILES:
OC[C@@H]1O[C@H](Oc2ccc(cc2)[N+](=O)[O-])[C@H]([C@H]([C@H]1O)O[C@H]1O[C@@H](CO)[C@@H]([C@@H]([C@@H]1O)O)O)NC(=O)C
InChI:
InChI=1S/C20H28N2O13/c1-8(25)21-13-18(35-20-17(29)16(28)14(26)11(6-23)34-20)15(27)12(7-24)33-19(13)32-10-4-2-9(3-5-10)22(30)31/h2-5,11-20,23-24,26-29H,6-7H2,1H3,(H,21,25)/t11-,12-,13-,14+,15+,16+,17-,18-,19+,20-/m1/s1
InChIKey:
INMOOBMAIAWVBW-MBOHZYJXSA-N

Cite this record

CBID:175295 http://www.chembase.cn/molecule-175295.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[(2R,3R,4R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-(4-nitrophenoxy)-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]acetamide
IUPAC Traditional name
N-[(2R,3R,4R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-(4-nitrophenoxy)-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]acetamide
Synonyms
4-Nitrophenyl 2-(Acetylamino)-2-deoxy-3-O-α-D-galactopyranosyl-α-D-galactopyranoside
Gal1-α-3GalNAc-α-PNP
4-Nitrophenyl 2-(Acetamido)-2-deoxy-3-O-α-D-galactopyranosyl-α-D-galactopyranoside
CAS Number
1144040-14-1
PubChem SID
164231205
PubChem CID
71751076

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC N501005 external link Add to cart
PubChem 71751076 external link
Data Source Data ID Price
TRC
N501005 external link Add to cart Please log in.
Data Source Data ID
PubChem 71751076 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.623808  H Acceptors 13 
H Donor LogD (pH = 5.5) -2.7172747 
LogD (pH = 7.4) -2.717298  Log P -2.7172742 
Molar Refractivity 111.0226 cm3 Polarizability 44.714172 Å3
Polar Surface Area 233.22 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

TRC TRC
Toronto Research Chemicals - N501005 external link
An analogue of p-nitrophenyl T-antigen as potential substrate for elucidation of the substrate specificity of endo-α-N-acetylgalactosaminidase.

REFERENCES

REFERENCES

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  • • Ashida, H., et al.: J. Biol. Chem., 276, 28226 (2001)
  • • Katayama, T., et al.: J. Bacteriol., 186, 4885 (2001)
  • • Anderson, K., et al.: J. Biol. Chem., 280, 7720 (2001)
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PATENTS

PATENTS

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INTERNET

INTERNET

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