![CAS 2096989-55-6 (1R,2R,3S,5R)-3-(7-((1S,2R)-2-(3,4-difluorophenyl)cyclopropylaMino)-5-(propylthio)-3H-[1,2,3]triazolo[4,5-d]pyriMidin-3-yl)-5-(2-hydroxyethoxy)cyclopentane-1,2-diol molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2096989-55-6.png)
CAS RN: 2096989-55-6
(1R,2R,3S,5R)-3-(7-((1S,2R)-2-(3,4-difluorophenyl)cyclopropylaMino)-5-(propylthio)-3H-[1,2,3]triazolo[4,5-d]pyriMidin-3-yl)-5-(2-hydroxyethoxy)cyclopentane-1,2-diol
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.20250824 | 10mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS2096989-55-6
- Purity/Analytical Methods: >99.0%
2096989-55-6 / (1R,2R,3S,5R)-3-[7-[[(1S,2R)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol
Basic Information
CAS
2096989-55-6
Multi CAS
No
Molecular Formula
C23H28F2N6O4S
Molecular Weight
522.600000
Exact Mass
522.186081
SMILES
CCCSC1=NC(=C2C(=N1)N(N=N2)[C@H]3C[C@H]([C@@H]([C@@H]3O)O)OCCO)N[C@H]4C[C@@H]4C5=CC(=C(C=C5)F)F
InChI
InChI=1S/C23H28F2N6O4S/c1-2-7-36-23-27-21(26-15-9-12(15)11-3-4-13(24)14(25)8-11)18-22(28-23)31(30-29-18)16-10-17(35-6-5-32)20(34)19(16)33/h3-4,8,12,15-17,19-20,32-34H,2,5-7,9-10H2,1H3,(H,26,27,28)/t12-,15+,16+,17-,19-,20+/m1/s1
InChIKey
OEKWJQXRCDYSHL-ZQHKCTDPSA-N
Computed Properties
Structural Parameters
Heavy atom count
36
Aromatic heavy atom count
15
Fraction Csp3
0.57
Rotatable bonds
10
H-bond acceptors
11
H-bond donors
4
Molar refractivity
127.75
TPSA
138.44
LogP / Solubility
WLOGP
2.01
MLOGP
1.81
XLogP3
2
Consensus LogP
1.94
Log S (ESOL)
-4
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.3
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.93
Class (SILICOS-IT)
Slightly soluble
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
No
Log Kp (skin permeation)
-4.48
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
8
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