![CAS 169516-60-3 4-Chloro-7-(2-deoxy-2-fluoro-beta-D-arabinofuranosyl)-7H-pyrrolo[2.3-d]pyriMidine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/169516-60-3.gif)
CAS RN: 169516-60-3
4-Chloro-7-(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.20251204 | 500mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS169516-60-3
- Purity/Analytical Methods: >99.0%
169516-60-3 / (2R,3R,4S,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
Basic Information
CAS
169516-60-3
Multi CAS
No
Molecular Formula
C11H11ClFN3O3
Molecular Weight
287.670000
Exact Mass
287.047297
SMILES
C1=CN(C2=C1C(=NC=N2)Cl)[C@H]3[C@H]([C@@H]([C@H](O3)CO)O)F
InChI
InChI=1S/C11H11ClFN3O3/c12-9-5-1-2-16(10(5)15-4-14-9)11-7(13)8(18)6(3-17)19-11/h1-2,4,6-8,11,17-18H,3H2/t6-,7+,8-,11-/m1/s1
InChIKey
XFKDBYKOIYHLSC-FBSDJGSXSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
9
Fraction Csp3
0.45
Rotatable bonds
2
H-bond acceptors
6
H-bond donors
2
Molar refractivity
64.44
TPSA
80.4
LogP / Solubility
WLOGP
0.67
MLOGP
0.6
XLogP3
1
Consensus LogP
0.76
Log S (ESOL)
-2.27
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.41
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.33
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
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)
-4
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3.5
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