![CAS 313984-77-9 6-[(1-NaphthalenylMethyl)thio]-9H-purine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/313984-77-9.gif)
CAS RN: 313984-77-9
6-[(1-NaphthalenylMethyl)thio]-9H-purine
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260424 | 10mg / 50mg / 100mg / 250mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS313984-77-9
- Purity/Analytical Methods: >99.0%
313984-77-9 / 6-(naphthalen-1-ylmethylsulfanyl)-7H-purine
Basic Information
CAS
313984-77-9
Multi CAS
No
Molecular Formula
C16H12N4S
Molecular Weight
292.400000
Exact Mass
292.078268
InChI
InChI=1S/C16H12N4S/c1-2-7-13-11(4-1)5-3-6-12(13)8-21-16-14-15(18-9-17-14)19-10-20-16/h1-7,9-10H,8H2,(H,17,18,19,20)
InChIKey
BGMSTNYJYPSLHN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
19
Fraction Csp3
0.06
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
85.19
TPSA
54.46
LogP / Solubility
WLOGP
3.8
MLOGP
3.35
XLogP3
3.7
Consensus LogP
3.62
Log S (ESOL)
-4.52
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.7
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.07
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.81
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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