CAS RN: 80887-27-0
2-Acetamido-3-O-benzyl-4,6-O-benzylidene-2-deoxy-β-D-glucopyranosyl Azide
Product Availability
Choose a grade to view its available package options.
4 package records2 with current stock2 grade groups
- Product code: ICTA1813
- Purity/Analytical Methods: >98.0%(HPLC)
80887-27-0 / N-[(2R,4aR,6R,7R,8R,8aS)-6-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
Basic Information
CAS
80887-27-0
Multi CAS
Yes
Molecular Formula
C22H24N4O5
Molecular Weight
424.400000
Exact Mass
424.174670
InChI
InChI=1S/C22H24N4O5/c1-14(27)24-18-20(28-12-15-8-4-2-5-9-15)19-17(30-21(18)25-26-23)13-29-22(31-19)16-10-6-3-7-11-16/h2-11,17-22H,12-13H2,1H3,(H,24,27)/t17-,18-,19-,20-,21-,22-/m1/s1
InChIKey
FVNJPKGJMMREOM-CGXUPHRESA-N
Computed Properties
Structural Parameters
Heavy atom count
31
Aromatic heavy atom count
12
Fraction Csp3
0.41
Rotatable bonds
6
H-bond acceptors
6
H-bond donors
1
Molar refractivity
110.44
TPSA
114.78
LogP / Solubility
WLOGP
3.23
MLOGP
2.87
XLogP3
2.9
Consensus LogP
3
Log S (ESOL)
-4.39
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.37
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.82
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.02
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6
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