CAS 2001-96-9|(2S,3R,4S,5R)-2-(4-nitrophenoxy)oxane-3,4,5-triol|(2S,3R,4S,5R)-2-(4-nitrophenoxy)oxane-3,4,5-triol|PNPX|4-Nitrophenyl β-D-xylopyranoside|NSC 371094|XYL1-β-PNP|p-Nitrophenyl β-D-Xyl...

General Information

Structure

Molecular Formula

C₁₁H₁₃NO₇

Molecular Mass

271.22342

Exact Mass

271.06920176

Charge

0

InChI

InChI=1S/C11H13NO7/c13-8-5-18-11(10(15)9(8)14)19-7-3-1-6(2-4-7)12(16)17/h1-4,8-11,13-15H,5H2/t8-,9+,10-,11+/m1/s1

InChIKey

MLJYKRYCCUGBBV-YTWAJWBKSA-N

Canonic Smiles

O[C@H]1[C@@H](OC[C@H]([C@@H]1O)O)Oc1ccc(cc1)[N+](=O)[O-]

Isomeric Smiles

c1cc(ccc1[N+](=O)[O-])O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O

Calculated Properties

JChem

LogD (pH = 7.4)

-0.03

LogD (pH = 5.5)

-0.03

Log P

-0.03

Rotatable Bonds

3

H Donor

3

H Acceptors

7

Lipinski's Rule of Five

true

Acid pKa

12.24

Polar Surface Area

122.29

Polarizability

24.53

Molar Refractivity

60.54

LOG S

-2.30

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

(2S,3R,4S,5R)-2-(4-nitrophenoxy)oxane-3,4,5-triol

IUPAC Traditional name

(2S,3R,4S,5R)-2-(4-nitrophenoxy)oxane-3,4,5-triol 4-nitrophenyl β-D-xyloside

Synonyms

PNPX4-Nitrophenyl β-D-xylopyranosideNSC 371094XYL1-β-PNPp-Nitrophenyl β-D-Xylopyranoside 4-Nitrophenyl β-D-Xylopyranosidep-nitrophenyl beta-D-xylosidep-nitrophenyl beta-D-xylopyranoside4-Nitrophenyl beta-D-xylosidep-Nitrophenyl-beta-D-xylopyranoside4-nitrophenyl beta-D-xyloside

Names and Identifiers

Registration numbers

CAS Number

MDL Number

Beilstein Number

EC Number

PubChem SID

24897350162228482255510120