CAS RN: 934591-79-4
Methyl 5-N,4-O-Carbonyl-3,5-dideoxy-2-S-phenyl-2-thio-D-glycero-β-D-galacto-2-nonulopyranosylonate
- Product code: SSC-207698
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: >98%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | >98% | 0 Out of Stock | Shanghai | Inquiry |
934591-79-4 / methyl (3aR,4R,6R,7aS)-2-oxo-6-phenylsulfanyl-4-[(1R,2R)-1,2,3-trihydroxypropyl]-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole-6-carboxylate
Basic Information
CAS
934591-79-4
Multi CAS
Yes
Molecular Formula
C17H21NO8S
Molecular Weight
399.400000
Exact Mass
399.098788
InChI
InChI=1S/C17H21NO8S/c1-24-15(22)17(27-9-5-3-2-4-6-9)7-11-12(18-16(23)25-11)14(26-17)13(21)10(20)8-19/h2-6,10-14,19-21H,7-8H2,1H3,(H,18,23)/t10-,11+,12-,13-,14-,17-/m1/s1
InChIKey
PWTWMNLOCAQKPJ-NPPSNJSXSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
6
H-bond acceptors
9
H-bond donors
4
Molar refractivity
92.83
TPSA
134.55
LogP / Solubility
WLOGP
-0.37
MLOGP
-0.3
XLogP3
0.1
Consensus LogP
-0.19
Log S (ESOL)
-1.85
Class (ESOL)
Soluble
Log S (Ali)
-2.57
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.67
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)
-5.42
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5.5
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