CAS RN: 1638487-44-1
2,2,2-Trifluoroacetic acid coMpound with 2-(2-isobutyraMido-6-oxo-1H-purin-9(6H)-yl)acetic acid (1:1)
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.20260307 | 50mg / 250mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1638487-44-1
- Purity/Analytical Methods: >99.0%
1638487-44-1 / 2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]acetic acid;2,2,2-trifluoroacetic acid
Basic Information
CAS
1638487-44-1
Multi CAS
No
Molecular Formula
C13H14F3N5O6
Molecular Weight
393.280000
Exact Mass
393.089618
SMILES
CC(C)C(=O)NC1=NC2=C(C(=O)N1)N=CN2CC(=O)O.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C11H13N5O4.C2HF3O2/c1-5(2)9(19)14-11-13-8-7(10(20)15-11)12-4-16(8)3-6(17)18;3-2(4,5)1(6)7/h4-5H,3H2,1-2H3,(H,17,18)(H2,13,14,15,19,20);(H,6,7)
InChIKey
KYEIVXPDFHYFIC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
9
Fraction Csp3
0.38
Rotatable bonds
4
H-bond acceptors
7
H-bond donors
4
Molar refractivity
82.94
TPSA
167.27
LogP / Solubility
WLOGP
0.43
MLOGP
0.4
XLogP3
0.43
Consensus LogP
0.42
Log S (ESOL)
-2.53
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.1
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.05
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
Low
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)
-4.81
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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