CAS 59837-14-8|PNP Gal-β1,3-GalNAc|N-[(2R,3R,4R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-(4-nitrophenoxy)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]acetamide|N-[(2R...

General Information

Structure

Molecular Formula

C₂₀H₂₈N₂O₁₃

Molecular Mass

504.44192

Exact Mass

504.15913897

Charge

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-UVFFFCKLSA-N

Canonic 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

Isomeric Smiles

CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1Oc1ccc(cc1)[N+](=O)[O-])CO)O)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O

Calculated Properties

JChem

Acid pKa

11.623808

H Acceptors

H Donor

LogD (pH = 5.5)

-2.7172747

LogD (pH = 7.4)

-2.717298

Log P

-2.7172742

Molar Refractivity

111.0226

Polarizability

44.714172

Polar Surface Area

233.22

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

PNP Gal-β1,3-GalNAcp-Nitrophenyl galacto-N-bioside4-Nitrophenyl 2-acetamido-2-deoxy-3-O-(β-D-galactopyranosyl)-α-D-galactopyranoside4-Nitrophenyl 2-(Acetylamino)-2-deoxy-3-O-β-D-galactopyranosyl-α-D-galactopyranosideGal1-β-3GalNAc-α-PNP4-Nitrophenyl 2-(Acetamido)-2-deoxy-3-O-β-D-galactopyranosyl-α-D-galactopyranoside

IUPAC name

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

Names and Identifiers

Registration numbers

MDL Number

CAS Number

PubChem SID

PubChem CID

Registration numbers

Properties