![CAS 252337-59-0 (5′-O-(DIMETHOXYTRITYL)-5-[N-(6-(TRIFLUOROACETAMIDO)HEXYL)-3-(E)-ACRYLAMIDO]-2′-DEOXYURIDINE) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/252337-59-0.gif)
CAS RN: 252337-59-0
(5′-O-(DIMETHOXYTRITYL)-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.20251123 | 100mg / 250mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS252337-59-0
- Purity/Analytical Methods: >99.0%
252337-59-0 / (E)-3-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-N-[6-[(2,2,2-trifluoroacetyl)amino]hexyl]prop-2-enamide
Basic Information
CAS
252337-59-0
Multi CAS
No
Molecular Formula
C41H45F3N4O9
Molecular Weight
794.800000
Exact Mass
794.313864
SMILES
COC1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=C(C=C3)OC)OC[C@@H]4[C@H](C[C@@H](O4)N5C=C(C(=O)NC5=O)/C=C/C(=O)NCCCCCCNC(=O)C(F)(F)F)O
InChI
InChI=1S/C41H45F3N4O9/c1-54-31-17-13-29(14-18-31)40(28-10-6-5-7-11-28,30-15-19-32(55-2)20-16-30)56-26-34-33(49)24-36(57-34)48-25-27(37(51)47-39(48)53)12-21-35(50)45-22-8-3-4-9-23-46-38(52)41(42,43)44/h5-7,10-21,25,33-34,36,49H,3-4,8-9,22-24,26H2,1-2H3,(H,45,50)(H,46,52)(H,47,51,53)/b21-12+/t33-,34+,36+/m0/s1
InChIKey
FHJKJNOZOPKQQQ-JFYNCNQLSA-N
Computed Properties
Structural Parameters
Heavy atom count
57
Aromatic heavy atom count
24
Fraction Csp3
0.37
Rotatable bonds
18
H-bond acceptors
10
H-bond donors
4
Molar refractivity
203.7
TPSA
170.21
LogP / Solubility
WLOGP
4.58
MLOGP
4.1
XLogP3
4.8
Consensus LogP
4.49
Log S (ESOL)
-6.78
Class (ESOL)
Insoluble
Log S (Ali)
-9.38
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.79
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-4.32
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
6.5
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