![CAS 6505-99-3 2H-Purin-2-one,1,3,6,9-tetrahydro-1,3-dimethyl-8-[[2-(4-morpholinyl)ethyl]thio]-6-thioxo- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/6505-99-3.gif)
CAS RN: 6505-99-3
2H-Purin-2-one,1,3,6,9-tetrahydro-1,3-dimethyl-8-[[2-(4-morpholinyl)ethyl]thio]-6-thioxo-
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS6505-99-3
- Purity/Analytical Methods: >99.0%
6505-99-3 / 1,3-dimethyl-8-(2-morpholin-4-ylethylsulfanyl)-6-sulfanylidene-7H-purin-2-one
Basic Information
CAS
6505-99-3
Multi CAS
Yes
Molecular Formula
C13H19N5O2S2
Molecular Weight
341.500000
Exact Mass
341.098017
InChI
InChI=1S/C13H19N5O2S2/c1-16-10-9(11(21)17(2)13(16)19)14-12(15-10)22-8-5-18-3-6-20-7-4-18/h3-8H2,1-2H3,(H,14,15)
InChIKey
XHNSOGDMSSHQFY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
9
Fraction Csp3
0.62
Rotatable bonds
4
H-bond acceptors
8
H-bond donors
1
Molar refractivity
89.12
TPSA
68.08
LogP / Solubility
WLOGP
0.75
MLOGP
0.68
XLogP3
0.7
Consensus LogP
0.71
Log S (ESOL)
-2.47
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.9
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.99
Class (SILICOS-IT)
Moderately 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)
-4.27
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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