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CAS 122331-70-8 Ethyl 2-Acetamido-2-deoxy-β-D-thioglucopyranoside molecular structure lightbox
CAS RN: 122331-70-8

Ethyl 2-Acetamido-2-deoxy-β-D-thioglucopyranoside

  • Product code: SSC-025281
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 122331-70-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

122331-70-8 / N-[(2S,3R,4R,5S,6R)-2-ethylsulfanyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

Standard CAS: 122331-70-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
122331-70-8
Multi CAS
No
Molecular Formula
C10H19NO5S
Molecular Weight
265.330000
Exact Mass
265.098394
SMILES
CCS[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C
InChI
InChI=1S/C10H19NO5S/c1-3-17-10-7(11-5(2)13)9(15)8(14)6(4-12)16-10/h6-10,12,14-15H,3-4H2,1-2H3,(H,11,13)/t6-,7-,8-,9-,10+/m1/s1
InChIKey
GLDKHCZSFYJVMF-IGORNWKESA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Fraction Csp3
0.9
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
4
Molar refractivity
63.5
TPSA
99.02

LogP / Solubility

WLOGP
-1.32
MLOGP
-1.15
XLogP3
-0.9
Consensus LogP
-1.12
Log S (ESOL)
-0.39
Class (ESOL)
Very soluble
Log S (Ali)
-0.78
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.77
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)
-5.27

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
4

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