CAS RN: 226415-08-3
5-O-(4,4′-Dimethoxytrityl)-N6-benzoyl-2′-fluoro-b-D-arabinofuranosyl-2′-deoxyadenine
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.20250222 | 1g | Out of stock | 15 business days | Inquiry |
- Product code: LINO929956
226415-08-3 / N-[9-[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-fluoro-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide
Basic Information
CAS
226415-08-3
Multi CAS
No
Molecular Formula
C38H34FN5O6
Molecular Weight
675.700000
Exact Mass
675.249312
SMILES
COC1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=C(C=C3)OC)OC[C@@H]4[C@H]([C@@H]([C@@H](O4)N5C=NC6=C(N=CN=C65)NC(=O)C7=CC=CC=C7)F)O
InChI
InChI=1S/C38H34FN5O6/c1-47-28-17-13-26(14-18-28)38(25-11-7-4-8-12-25,27-15-19-29(48-2)20-16-27)49-21-30-33(45)31(39)37(50-30)44-23-42-32-34(40-22-41-35(32)44)43-36(46)24-9-5-3-6-10-24/h3-20,22-23,30-31,33,37,45H,21H2,1-2H3,(H,40,41,43,46)/t30-,31+,33-,37-/m1/s1
InChIKey
DDOOVEXTSRBCMU-MHHBZGPPSA-N
Computed Properties
Structural Parameters
Heavy atom count
50
Aromatic heavy atom count
33
Fraction Csp3
0.21
Rotatable bonds
11
H-bond acceptors
10
H-bond donors
2
Molar refractivity
182.79
TPSA
129.85
LogP / Solubility
WLOGP
5.7
MLOGP
5.07
XLogP3
5.5
Consensus LogP
5.42
Log S (ESOL)
-7.38
Class (ESOL)
Insoluble
Log S (Ali)
-9.22
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.1
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.79
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.56
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
8
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