Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
608-10-6 / 3-(7H-purin-6-ylsulfanyl)propanoic acid
Basic Information
CAS
608-10-6
Multi CAS
Yes
Molecular Formula
C8H8N4O2S
Molecular Weight
224.240000
Exact Mass
224.036797
InChI
InChI=1S/C8H8N4O2S/c13-5(14)1-2-15-8-6-7(10-3-9-6)11-4-12-8/h3-4H,1-2H2,(H,13,14)(H,9,10,11,12)
InChIKey
CSOKIZRBAMNJDO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
9
Fraction Csp3
0.25
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
2
Molar refractivity
54.66
TPSA
91.76
LogP / Solubility
WLOGP
0.92
MLOGP
0.81
XLogP3
0.9
Consensus LogP
0.88
Log S (ESOL)
-1.99
Class (ESOL)
Soluble
Log S (Ali)
-2.06
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.36
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
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)
-3.43
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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Buthiopurin
- CAS RN: 608-12-8
- Product Code: starshine_CAS608-12-8
- Purity/Analytical method: >99.0%
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