![CAS 252337-58-9 5-[N-(6-(TRIFLUOROACETAMIDO)HEXYL)-3(E)-ACRYLAMIDO]-2′-DEOXYURIDINE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/252337-58-9.gif)
CAS RN: 252337-58-9
5-[N-(6-(TRIFLUOROACETAMIDO)HEXYL)-3(E)-ACRYLAMIDO]-2′-DEOXYURIDINE
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250621 | 25mg / 100mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS252337-58-9
- Purity/Analytical Methods: >99.0%
252337-58-9 / (E)-3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-N-[6-[(2,2,2-trifluoroacetyl)amino]hexyl]prop-2-enamide
Basic Information
CAS
252337-58-9
Multi CAS
No
Molecular Formula
C20H27F3N4O7
Molecular Weight
492.400000
Exact Mass
492.183184
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)/C=C/C(=O)NCCCCCCNC(=O)C(F)(F)F)CO)O
InChI
InChI=1S/C20H27F3N4O7/c21-20(22,23)18(32)25-8-4-2-1-3-7-24-15(30)6-5-12-10-27(19(33)26-17(12)31)16-9-13(29)14(11-28)34-16/h5-6,10,13-14,16,28-29H,1-4,7-9,11H2,(H,24,30)(H,25,32)(H,26,31,33)/b6-5+/t13-,14+,16+/m0/s1
InChIKey
CSMRZKBUOFUSRQ-JHCHYBNPSA-N
Computed Properties
Structural Parameters
Heavy atom count
34
Aromatic heavy atom count
6
Fraction Csp3
0.6
Rotatable bonds
11
H-bond acceptors
8
H-bond donors
5
Molar refractivity
112.52
TPSA
162.75
LogP / Solubility
WLOGP
-0.45
MLOGP
-0.36
Consensus LogP
-0.27
Log S (ESOL)
-2.01
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.27
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.8
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.05
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4
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