CAS RN: 23661-03-2
N6-(3-Trifluoromethylbenzyl)adenosine
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS23661-03-2
- Purity/Analytical Methods: >99.0%
23661-03-2 / (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[3-(trifluoromethyl)phenyl]methylamino]purin-9-yl]oxolane-3,4-diol
Basic Information
CAS
23661-03-2
Multi CAS
No
Molecular Formula
C18H18F3N5O4
Molecular Weight
425.400000
Exact Mass
425.131089
SMILES
C1=CC(=CC(=C1)C(F)(F)F)CNC2=C3C(=NC=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O
InChI
InChI=1S/C18H18F3N5O4/c19-18(20,21)10-3-1-2-9(4-10)5-22-15-12-16(24-7-23-15)26(8-25-12)17-14(29)13(28)11(6-27)30-17/h1-4,7-8,11,13-14,17,27-29H,5-6H2,(H,22,23,24)/t11-,13-,14-,17-/m1/s1
InChIKey
SDQKDCSBWUSBDO-LSCFUAHRSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
15
Fraction Csp3
0.39
Rotatable bonds
5
H-bond acceptors
9
H-bond donors
4
Molar refractivity
97.1
TPSA
125.55
LogP / Solubility
WLOGP
1.07
MLOGP
0.97
XLogP3
2
Consensus LogP
1.35
Log S (ESOL)
-3.19
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.82
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.91
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.56
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5
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- CAS RN: 23666-13-9
- Product Code: starshine_CAS23666-13-9
- Purity/Analytical method: >99.0%
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