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6892-58-6 molecular structure
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(2S,3R,4R,5S)-2-(hydroxymethyl)-5-(4-nitrophenoxy)oxolane-3,4-diol

ChemBase ID: 2894
Molecular Formular: C11H13NO7
Molecular Mass: 271.22342
Monoisotopic Mass: 271.06920176
SMILES and InChIs

SMILES:
OC[C@@H]1O[C@H]([C@H](O)[C@H]1O)Oc1ccc([N+](=O)[O-])cc1
Canonical SMILES:
OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)Oc1ccc(cc1)[N+](=O)[O-]
InChI:
InChI=1S/C11H13NO7/c13-5-8-9(14)10(15)11(19-8)18-7-3-1-6(2-4-7)12(16)17/h1-4,8-11,13-15H,5H2/t8-,9-,10+,11+/m0/s1
InChIKey:
DUYYBTBDYZXISX-UKKRHICBSA-N

Cite this record

CBID:2894 http://www.chembase.cn/molecule-2894.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,3R,4R,5S)-2-(hydroxymethyl)-5-(4-nitrophenoxy)oxolane-3,4-diol
IUPAC Traditional name
@4-nitrophenyl-ara
4-nitrophenyl-ara
Synonyms
4-Nitrophenyl-Ara
4-Nitrophenyl α-L-arabinofuranoside
CAS Number
6892-58-6
MDL Number
MFCD00057269
Beilstein Number
1688357
PubChem SID
160966341
46507017
PubChem CID
151437

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
N3641 external link Add to cart Please log in.

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
Acid pKa 12.264793  H Acceptors
H Donor LogD (pH = 5.5) -0.028068542 
LogD (pH = 7.4) -0.028074391  Log P -0.028068468 
Molar Refractivity 61.5455 cm3 Polarizability 24.139442 Å3
Polar Surface Area 124.97 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
Log P -0.09  LOG S -1.24 
Solubility (Water) 1.58e+01 g/l 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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
≥98% (TLC) expand Show data source

DETAILS

DETAILS

DrugBank DrugBank
DrugBank - DB03196 external link
Drug information: experimental

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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