![CAS 169516-55-6 4-Chloro-7-(3,5-di-O-benzoyl-2-deoxy-2-fluoro-beta-D-arabinofuranosyl)-7H-pyrrolo[2.3-d]pyriMidine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/169516-55-6.gif)
CAS RN: 169516-55-6
4-Chloro-7-(3,5-di-O-benzoyl-2-deoxy-2-fluoro-beta-D-arabinofuranosyl)-7H-pyrrolo[2.3-d]pyriMidine
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.20260510 | 500mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS169516-55-6
- Purity/Analytical Methods: >99.0%
169516-55-6 / [(2R,3R,4S,5R)-3-benzoyloxy-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluorooxolan-2-yl]methyl benzoate
Basic Information
CAS
169516-55-6
Multi CAS
No
Molecular Formula
C25H19ClFN3O5
Molecular Weight
495.900000
Exact Mass
495.099727
SMILES
C1=CC=C(C=C1)C(=O)OC[C@@H]2[C@H]([C@@H]([C@@H](O2)N3C=CC4=C3N=CN=C4Cl)F)OC(=O)C5=CC=CC=C5
InChI
InChI=1S/C25H19ClFN3O5/c26-21-17-11-12-30(22(17)29-14-28-21)23-19(27)20(35-25(32)16-9-5-2-6-10-16)18(34-23)13-33-24(31)15-7-3-1-4-8-15/h1-12,14,18-20,23H,13H2/t18-,19+,20-,23-/m1/s1
InChIKey
GNUVHXHFIIZVRP-VLVHOKLOSA-N
Computed Properties
Structural Parameters
Heavy atom count
35
Aromatic heavy atom count
21
Fraction Csp3
0.2
Rotatable bonds
6
H-bond acceptors
8
Molar refractivity
123.71
TPSA
92.54
LogP / Solubility
WLOGP
4.4
MLOGP
3.91
XLogP3
4.9
Consensus LogP
4.4
Log S (ESOL)
-5.74
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.81
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.26
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.62
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5.5
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