CAS 7512-17-6|CAS 10036-64-3|D-GlcNAc|2-Acetamido-2-deoxy-D-glucose|N-ACETYL-D-GLUCOSAMINE|N-[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide|N-[(2S,3R,4R,5S,6R)-2,4,5-trihydr...

General Information

Structure

Molecular Formula

C₈H₁₅NO₆

Molecular Mass

221.2078

Exact Mass

221.08993721

Charge

InChI

InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8+/m1/s1

InChIKey

OVRNDRQMDRJTHS-PVFLNQBWSA-N

Canonic Smiles

OC[C@H]1O[C@H](O)[C@@H]([C@H]([C@@H]1O)O)NC(=O)C

Isomeric Smiles

O=C(N[C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@@H]1O)CO)C

Calculated Properties

JChem

LogD (pH = 7.4)

-3.22

LogD (pH = 5.5)

-3.22

Log P

-3.22

Rotatable Bonds

H Donor

H Acceptors

Lipinski's Rule of Five

true

Acid pKa

11.60

Polar Surface Area

119.25

Polarizability

20.42

Molar Refractivity

47.02

LOG S

-0.17

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

D-GlcNAc2-Acetamido-2-deoxy-D-glucoseN-ACETYL-D-GLUCOSAMINE2-(acetylamino)-2-deoxy-alpha-D-glucopyranosealpha-GlcNAcN-acetyl-alpha-D-glucosamineWURCS=2.0/1,1,0/[a2122h-1a_1-5_2*NCC/3=O]/1/N-acetyl-alpha-D-glucosaminealpha-D-GlcNAc

Molecule

ID:102077