CAS RN: 226907-52-4
6-aMino-9-benzyl-2-(2-Methoxyethoxy)-9H-purin-8-ol
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.20260322 | 1mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS226907-52-4
- Purity/Analytical Methods: >99.0%
226907-52-4 / 6-amino-9-benzyl-2-(2-methoxyethoxy)-7H-purin-8-one
Basic Information
CAS
226907-52-4
Multi CAS
No
Molecular Formula
C15H17N5O3
Molecular Weight
315.330000
Exact Mass
315.133139
SMILES
COCCOC1=NC(=C2C(=N1)N(C(=O)N2)CC3=CC=CC=C3)N
InChI
InChI=1S/C15H17N5O3/c1-22-7-8-23-14-18-12(16)11-13(19-14)20(15(21)17-11)9-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H,17,21)(H2,16,18,19)
InChIKey
YYCDGEZXHXHLGW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
15
Fraction Csp3
0.27
Rotatable bonds
6
H-bond acceptors
7
H-bond donors
2
Molar refractivity
85.48
TPSA
108.05
LogP / Solubility
WLOGP
0.78
MLOGP
0.7
XLogP3
0.7
Consensus LogP
0.73
Log S (ESOL)
-2.37
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.71
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.07
Class (SILICOS-IT)
Poorly 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)
-4.09
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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