CAS RN: 142072-12-6
2-Azidoethyl 2-Acetamido-2-deoxy-β-D-glucopyranoside
Product Availability
Choose a grade to view its available package options.
3 package records3 with current stock2 grade groups
- Product code: ICTA2172
- Purity/Analytical Methods: >98.0%(HPLC)
142072-12-6 / N-[(2R,3R,4R,5S,6R)-2-(2-azidoethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
Basic Information
CAS
142072-12-6
Multi CAS
No
Molecular Formula
C10H18N4O6
Molecular Weight
290.270000
Exact Mass
290.122634
SMILES
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OCCN=[N+]=[N-])CO)O)O
InChI
InChI=1S/C10H18N4O6/c1-5(16)13-7-9(18)8(17)6(4-15)20-10(7)19-3-2-12-14-11/h6-10,15,17-18H,2-4H2,1H3,(H,13,16)/t6-,7-,8-,9-,10-/m1/s1
InChIKey
DHQJPCIPZHPDSL-VVULQXIFSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Fraction Csp3
0.9
Rotatable bonds
6
H-bond acceptors
7
H-bond donors
4
Molar refractivity
65.33
TPSA
157.01
LogP / Solubility
WLOGP
-1.74
MLOGP
-1.52
XLogP3
-1.1
Consensus LogP
-1.45
Log S (ESOL)
-0.15
Class (ESOL)
Very soluble
Log S (Ali)
-0.68
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.82
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.73
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
4
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