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CAS 1105508-81-3 Fucα(1-2)Galβ(1-3)GalNAc-α-pNP (=H type 3 α-pNP Glycoside) molecular structure lightbox
CAS RN: 1105508-81-3

Fucα(1-2)Galβ(1-3)GalNAc-α-pNP (=H type 3 α-pNP Glycoside)

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250330 1mg Out of stock 30 business days Inquiry
  • Product code: ICTF0895
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1105508-81-3 / N-[(2R,4R,5R)-4-[(2R,4S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-(4-nitrophenoxy)oxan-3-yl]acetamide

EN45633 | 4-Nitrophenyl 2-acetamido-3-O-(2-O-a-L-fucopyranosyl-b-D-galactopyranosyl)-2-deoxy-a-D-galactopyranoside

Standard CAS: 1105508-81-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1105508-81-3
Multi CAS
No
Molecular Formula
C26H38N2O17
Molecular Weight
650.600000
Exact Mass
650.217048
SMILES
CC1[C@H]([C@@H](C([C@@H](O1)OC2[C@H]([C@H](C(O[C@H]2O[C@H]3[C@H](C(O[C@@H](C3NC(=O)C)OC4=CC=C(C=C4)[N+](=O)[O-])CO)O)CO)O)O)O)O)O
InChI
InChI=1S/C26H38N2O17/c1-9-16(32)19(35)21(37)25(40-9)45-23-20(36)17(33)13(7-29)43-26(23)44-22-15(27-10(2)31)24(42-14(8-30)18(22)34)41-12-5-3-11(4-6-12)28(38)39/h3-6,9,13-26,29-30,32-37H,7-8H2,1-2H3,(H,27,31)/t9?,13?,14?,15?,16-,17+,18+,19+,20+,21?,22-,23?,24+,25+,26+/m1/s1
InChIKey
XJDWEIUSVBUXAA-IJPZGUJRSA-N
Synonyms
EN45633 4-Nitrophenyl 2-acetamido-3-O-(2-O-a-L-fucopyranosyl-b-D-galactopyranosyl)-2-deoxy-a-D-galactopyranoside

Computed Properties

Structural Parameters

Heavy atom count
45
Aromatic heavy atom count
6
Fraction Csp3
0.73
Rotatable bonds
10
H-bond acceptors
17
H-bond donors
9
Molar refractivity
142.94
TPSA
289.46

LogP / Solubility

WLOGP
-4.41
MLOGP
-3.82
XLogP3
-3.1
Consensus LogP
-3.78
Log S (ESOL)
-0.54
Class (ESOL)
Very soluble
Log S (Ali)
-1.71
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.43
Class (SILICOS-IT)
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)
-9.82

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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