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CAS 108964-40-5 GlcNAcβ(1-4)[Fucα(1-6)]GlcNAc molecular structure lightbox
CAS RN: 108964-40-5

GlcNAcβ(1-4)[Fucα(1-6)]GlcNAc

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250328 2mg Out of stock 5-7 business days Inquiry
  • Product code: ICTG0423
  • Purity/Analytical Methods: >98.0%(HPLC)
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108964-40-5 / N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5R)-5-acetamido-2,4-dihydroxy-6-oxo-1-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

O-2-(Acetylamino)-2-deoxy-|A-D-glucopyranosyl-(1 inverted exclamation marku4)-O-[6-deoxy-|A-L-galactopyranosyl-(1 inverted exclamation marku6)]-2-(acetylamino)-2-deoxy-D-glucose | N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5R)-5-acetamido-2,4-dihydroxy-6-oxo-1-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide | N2F N-Glycan

Standard CAS: 108964-40-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
108964-40-5
Multi CAS
Yes
Molecular Formula
C22H38N2O15
Molecular Weight
570.500000
Exact Mass
570.227219
SMILES
C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OC[C@H]([C@H]([C@@H]([C@H](C=O)NC(=O)C)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)O)O)O)O
InChI
InChI=1S/C22H38N2O15/c1-7-14(30)18(34)19(35)22(37-7)36-6-11(29)20(15(31)10(4-25)23-8(2)27)39-21-13(24-9(3)28)17(33)16(32)12(5-26)38-21/h4,7,10-22,26,29-35H,5-6H2,1-3H3,(H,23,27)(H,24,28)/t7-,10-,11+,12+,13+,14+,15+,16+,17+,18+,19-,20+,21-,22+/m0/s1
InChIKey
GABPZCPMDPOFMI-FYOAGJNVSA-N
Synonyms
O-2-(Acetylamino)-2-deoxy-|A-D-glucopyranosyl-(1 inverted exclamation marku4)-O-[6-deoxy-|A-L-galactopyranosyl-(1 inverted exclamation marku6)]-2-(acetylamino)-2-deoxy-D-glucose N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5R)-5-acetamido-2,4-dihydroxy-6-oxo-1-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide N2F N-Glycan MFCD00133008 6-a-Fucosyl chitobiose

Computed Properties

Structural Parameters

Heavy atom count
39
Fraction Csp3
0.86
Rotatable bonds
12
H-bond acceptors
15
H-bond donors
10
Molar refractivity
124.23
TPSA
274.03

LogP / Solubility

WLOGP
-6.42
MLOGP
-5.6
XLogP3
-6.1
Consensus LogP
-6.04
Log S (ESOL)
1.46
Class (ESOL)
Highly soluble
Log S (Ali)
0.39
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.52
Class (SILICOS-IT)
Highly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-10.76

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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