CAS RN: 1496551-70-2
(2R,3R,4R,5R)-5-(4-benzaMido-2-oxopyriMidin-1(2H)-yl)-2-((benzoyloxy)Methyl)-4-chloro-4-Methyltetrahydrofuran-3-yl benzoate
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.20260529 | 5mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1496551-70-2
- Purity/Analytical Methods: >99.0%
1496551-70-2 / [(2R,3R,4R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-chloro-4-methyloxolan-2-yl]methyl benzoate
Basic Information
CAS
1496551-70-2
Multi CAS
No
Molecular Formula
C31H26ClN3O7
Molecular Weight
588.000000
Exact Mass
587.145928
SMILES
C[C@]1([C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)NC(=O)C3=CC=CC=C3)COC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)Cl
InChI
InChI=1S/C31H26ClN3O7/c1-31(32)25(42-28(38)22-15-9-4-10-16-22)23(19-40-27(37)21-13-7-3-8-14-21)41-29(31)35-18-17-24(34-30(35)39)33-26(36)20-11-5-2-6-12-20/h2-18,23,25,29H,19H2,1H3,(H,33,34,36,39)/t23-,25-,29-,31-/m1/s1
InChIKey
IABYYJSVZGLSCK-RDWHIKKYSA-N
Computed Properties
Structural Parameters
Heavy atom count
42
Aromatic heavy atom count
24
Fraction Csp3
0.19
Rotatable bonds
8
H-bond acceptors
9
H-bond donors
1
Molar refractivity
153.43
TPSA
125.82
LogP / Solubility
WLOGP
4.47
MLOGP
3.98
XLogP3
4.6
Consensus LogP
4.35
Log S (ESOL)
-6.2
Class (ESOL)
Insoluble
Log S (Ali)
-7.61
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.15
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.13
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7
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