CAS RN: 139757-68-9
REF DUPL: trans-2-Hydroxymethyl-5-(cytosin-1-yl)-1,3-oxathiolane
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.20260616 | 25mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS139757-68-9
- Purity/Analytical Methods: >99.0%
139757-68-9 / 4-amino-1-[(2R,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one
Basic Information
CAS
139757-68-9
Multi CAS
No
Molecular Formula
C8H11N3O3S
Molecular Weight
229.260000
Exact Mass
229.052112
SMILES
C1[C@@H](O[C@H](S1)CO)N2C=CC(=NC2=O)N
InChI
InChI=1S/C8H11N3O3S/c9-5-1-2-11(8(13)10-5)6-4-15-7(3-12)14-6/h1-2,6-7,12H,3-4H2,(H2,9,10,13)/t6-,7-/m1/s1
InChIKey
JTEGQNOMFQHVDC-RNFRBKRXSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
7
H-bond donors
2
Molar refractivity
56.36
TPSA
90.37
LogP / Solubility
WLOGP
-0.59
MLOGP
-0.52
XLogP3
-0.9
Consensus LogP
-0.67
Log S (ESOL)
-1.05
Class (ESOL)
Soluble
Log S (Ali)
-1.01
Class (Ali)
Soluble
Log S (SILICOS-IT)
-0.9
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)
-4.54
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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