CAS RN: 28139-02-8
2,3-Dihydro-2-thioxo-3-methyl-7H-purin-6(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.20260518 | 100mg / 250mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS28139-02-8
- Purity/Analytical Methods: >99.0%
28139-02-8 / 3-methyl-2-sulfanylidene-7H-purin-6-one
Basic Information
CAS
28139-02-8
Multi CAS
Yes
Molecular Formula
C6H6N4OS
Molecular Weight
182.210000
Exact Mass
182.026232
InChI
InChI=1S/C6H6N4OS/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12)
InChIKey
ULLBFNHCWKVCBA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
9
Fraction Csp3
0.17
H-bond acceptors
4
H-bond donors
2
Molar refractivity
46.52
TPSA
66.47
LogP / Solubility
WLOGP
0.32
MLOGP
0.28
XLogP3
-0.1
Consensus LogP
0.17
Log S (ESOL)
-1.73
Class (ESOL)
Soluble
Log S (Ali)
-1.28
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.11
Class (SILICOS-IT)
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)
-3.6
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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