![CAS 1120329-52-3 [(2R)-2-(6-Benzamidopurin-9-yl)-2-[(2R)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropan-2-yl]oxyethyl] benzoate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1120329-52-3.gif)
CAS RN: 1120329-52-3
[(2R)-2-(6-Benzamidopurin-9-yl)-2-[(2R)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropan-2-yl]oxyethyl] benzoate
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.20250406 | 250mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1120329-52-3
- Purity/Analytical Methods: >99.0%
1120329-52-3 / [(2R)-2-(6-benzamidopurin-9-yl)-2-[(2R)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropan-2-yl]oxyethyl] benzoate
EX-A7174L | (2R)-2-(6-Benzamido-9H-purin-9-yl)-2-(((2R)-1-(bis(4-methoxyphenyl)(phenyl)methoxy)-3-(((2-cyanoethoxy)(diisopropylamino)phosphino)oxy)propan-2-yl)oxy)ethyl benzoate | UNA-A(Bz)-CE Phosphoramidite
Basic Information
CAS
1120329-52-3
Multi CAS
No
Molecular Formula
C54H58N7O9P
Molecular Weight
980.100000
Exact Mass
979.403363
SMILES
CC(C)N(C(C)C)P(OCCC#N)OC[C@@H](COC(C1=CC=CC=C1)(C2=CC=C(C=C2)OC)C3=CC=C(C=C3)OC)O[C@H](COC(=O)C4=CC=CC=C4)N5C=NC6=C(N=CN=C65)NC(=O)C7=CC=CC=C7
InChI
InChI=1S/C54H58N7O9P/c1-38(2)61(39(3)4)71(68-32-16-31-55)69-34-47(33-67-54(42-21-14-9-15-22-42,43-23-27-45(64-5)28-24-43)44-25-29-46(65-6)30-26-44)70-48(35-66-53(63)41-19-12-8-13-20-41)60-37-58-49-50(56-36-57-51(49)60)59-52(62)40-17-10-7-11-18-40/h7-15,17-30,36-39,47-48H,16,32-35H2,1-6H3,(H,56,57,59,62)/t47-,48-,71?/m1/s1
InChIKey
DETQAICZNNZAEM-OWWCMFKUSA-N
Synonyms
EX-A7174L
(2R)-2-(6-Benzamido-9H-purin-9-yl)-2-(((2R)-1-(bis(4-methoxyphenyl)(phenyl)methoxy)-3-(((2-cyanoethoxy)(diisopropylamino)phosphino)oxy)propan-2-yl)oxy)ethyl benzoate
UNA-A(Bz)-CE Phosphoramidite
UNA 2'-OBz A(Bz) amidite
H41560
Computed Properties
Structural Parameters
Heavy atom count
71
Aromatic heavy atom count
39
Fraction Csp3
0.3
Rotatable bonds
25
H-bond acceptors
15
H-bond donors
1
Molar refractivity
269.78
TPSA
181.41
LogP / Solubility
WLOGP
10.14
MLOGP
9.01
XLogP3
8.5
Consensus LogP
9.22
Log S (ESOL)
-11.06
Class (ESOL)
Insoluble
Log S (Ali)
-14.92
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-17.44
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)
-1.5
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7.5
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