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CAS 51450-09-0 2-ACETAMIDO-2-DEOXY-1-THIO-BETA-D-GLUCOPYRANOSE 3,4,6-TRIACETATE molecular structure lightbox
CAS RN: 51450-09-0

2-ACETAMIDO-2-DEOXY-1-THIO-BETA-D-GLUCOPYRANOSE 3,4,6-TRIACETATE

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250317 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS51450-09-0
  • Purity/Analytical Methods: >99.0%
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51450-09-0 / [(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-sulfanyloxan-2-yl]methyl acetate

Standard CAS: 51450-09-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
51450-09-0
Multi CAS
No
Molecular Formula
C14H21NO8S
Molecular Weight
363.390000
Exact Mass
363.098788
InChI
InChI=1S/C14H21NO8S/c1-6(16)15-11-13(22-9(4)19)12(21-8(3)18)10(23-14(11)24)5-20-7(2)17/h10-14,24H,5H2,1-4H3,(H,15,16)/t10-,11-,12-,13-,14+/m1/s1
InChIKey
NABDIVBRJQHAOY-KSTCHIGDSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Fraction Csp3
0.71
Rotatable bonds
5
H-bond acceptors
9
H-bond donors
2
Molar refractivity
82.99
TPSA
117.23

LogP / Solubility

WLOGP
-0.43
MLOGP
-0.36
XLogP3
0.5
Consensus LogP
-0.1
Log S (ESOL)
-1.49
Class (ESOL)
Soluble
Log S (Ali)
-2.23
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.27
Class (SILICOS-IT)
Moderately 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)
-5.24

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5

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