![CAS 158078-04-7 [(3aR,4R,6R,6aR)-6-{4-chloro-7H-pyrrolo[2,3-d]pyrimidin-7-yl}-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl]methanol molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/158078-04-7.gif)
CAS RN: 158078-04-7
[(3aR,4R,6R,6aR)-6-{4-chloro-7H-pyrrolo[2,3-d]pyrimidin-7-yl}-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl]methanol
Product Availability
Choose a grade to view its available package options.
4 package records3 with current stock1 grade group
- Product code: SSC-066680
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
158078-04-7 / [(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
Basic Information
CAS
158078-04-7
Multi CAS
No
Molecular Formula
C14H16ClN3O4
Molecular Weight
325.750000
Exact Mass
325.082934
SMILES
CC1(O[C@@H]2[C@H](O[C@H]([C@@H]2O1)N3C=CC4=C3N=CN=C4Cl)CO)C
InChI
InChI=1S/C14H16ClN3O4/c1-14(2)21-9-8(5-19)20-13(10(9)22-14)18-4-3-7-11(15)16-6-17-12(7)18/h3-4,6,8-10,13,19H,5H2,1-2H3/t8-,9-,10-,13-/m1/s1
InChIKey
POIWYPNJASWVSL-VWMGYNLJSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
9
Fraction Csp3
0.57
Rotatable bonds
2
H-bond acceptors
7
H-bond donors
1
Molar refractivity
77.36
TPSA
78.63
LogP / Solubility
WLOGP
1.49
MLOGP
1.33
XLogP3
1
Consensus LogP
1.27
Log S (ESOL)
-2.97
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.31
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.26
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.65
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
5
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