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162254548 molecular structure
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(2R,4S,5S)-2-{[(2R,4S,5R)-2-(4-aminophenoxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

ChemBase ID: 160413
Molecular Formular: C18H27NO11
Molecular Mass: 433.40708
Monoisotopic Mass: 433.15841069
SMILES and InChIs

SMILES:
[C@@H]1([C@@H](C([C@H](OC1CO)O[C@H]1[C@@H](C(O[C@@H](C1O)Oc1ccc(cc1)N)CO)O)O)O)O
Canonical SMILES:
OCC1O[C@H](Oc2ccc(cc2)N)C([C@H]([C@@H]1O)O[C@H]1OC(CO)[C@H]([C@@H](C1O)O)O)O
InChI:
InChI=1S/C18H27NO11/c19-7-1-3-8(4-2-7)27-18-15(26)16(12(23)10(6-21)29-18)30-17-14(25)13(24)11(22)9(5-20)28-17/h1-4,9-18,20-26H,5-6,19H2/t9?,10?,11-,12-,13+,14?,15?,16+,17-,18+/m1/s1
InChIKey:
VRQDYJFVDCOTOB-OQSVVHQESA-N

Cite this record

CBID:160413 http://www.chembase.cn/molecule-160413.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R,4S,5S)-2-{[(2R,4S,5R)-2-(4-aminophenoxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
IUPAC Traditional name
(2R,4S,5S)-2-{[(2R,4S,5R)-2-(4-aminophenoxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
Synonyms
4-Aminophenyl 3-O-α-D-Glucopyranosyl-α-D-glucopyranoside
4-Aminophenyl α-Nigeroside
PubChem SID
162254548
PubChem CID
71313335

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A625200 external link Add to cart
PubChem 71313335 external link
Data Source Data ID Price
TRC
A625200 external link Add to cart Please log in.
Data Source Data ID
PubChem 71313335 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.934278  H Acceptors 12 
H Donor LogD (pH = 5.5) -3.2638679 
LogD (pH = 7.4) -3.199055  Log P -3.1981492 
Molar Refractivity 97.297 cm3 Polarizability 39.56285 Å3
Polar Surface Area 204.55 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 - A625200 external link
4-Aminophenyl α-Nigeroside is the aminophenyl analogue of the unfermentable sugar Nigerose.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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