CAS RN: 160552-54-5
4-amino-1-((2R,3R,5S)-2-(hydroxymethyl)-3-oxido-1,3-oxathiolan-5-yl)pyrimidin-2(1H)-one
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.20250117 | 10mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS160552-54-5
- Purity/Analytical Methods: >99.0%
160552-54-5 / 4-amino-1-[(2R,3R,5S)-2-(hydroxymethyl)-3-oxo-1,3-oxathiolan-5-yl]pyrimidin-2-one
Basic Information
CAS
160552-54-5
Multi CAS
No
Molecular Formula
C8H11N3O4S
Molecular Weight
245.260000
Exact Mass
245.047027
SMILES
C1[C@H](O[C@H]([S@@]1=O)CO)N2C=CC(=NC2=O)N
InChI
InChI=1S/C8H11N3O4S/c9-5-1-2-11(8(13)10-5)6-4-16(14)7(3-12)15-6/h1-2,6-7,12H,3-4H2,(H2,9,10,13)/t6-,7+,16+/m0/s1
InChIKey
LJMQAXFNQNADRZ-AJHSIVBLSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
7
H-bond donors
2
Molar refractivity
56.91
TPSA
107.44
LogP / Solubility
WLOGP
-1.58
MLOGP
-1.38
XLogP3
-2.3
Consensus LogP
-1.75
Log S (ESOL)
-0.51
Class (ESOL)
Very soluble
Log S (Ali)
-0.43
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.18
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
Low
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)
-5.34
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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