CAS RN: 462066-71-3
2,6-DIAMINO-9H-PURINE-8-THIOL
Product Availability
Choose a grade to view its available package options.
2 package records1 with current stock1 grade group
- Product code: starshine_CAS462066-71-3
- Purity/Analytical Methods: >99.0%
462066-71-3 / 2,6-diamino-7,9-dihydropurine-8-thione
Basic Information
CAS
462066-71-3
Multi CAS
Yes
Molecular Formula
C5H6N6S
Molecular Weight
182.210000
Exact Mass
182.037465
InChI
InChI=1S/C5H6N6S/c6-2-1-3(10-4(7)9-2)11-5(12)8-1/h(H6,6,7,8,9,10,11,12)
InChIKey
VKXYEVRDQVTHAB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
9
H-bond acceptors
5
H-bond donors
4
Molar refractivity
47.9
TPSA
109.4
LogP / Solubility
WLOGP
0.18
MLOGP
0.16
XLogP3
-0.9
Consensus LogP
-0.19
Log S (ESOL)
-1.64
Class (ESOL)
Soluble
Log S (Ali)
-1.18
Class (Ali)
Soluble
Log S (SILICOS-IT)
-0.99
Class (SILICOS-IT)
Very 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)
-3.7
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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