CAS RN: 140712-79-4
N6-BENZOYL-3′-O-(4,4′-DIMETHOXYTRITYL)-2′-DEOXYADENOSINE
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.20250518 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS140712-79-4
- Purity/Analytical Methods: >99.0%
140712-79-4 / N-[9-[(2R,4S,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
Basic Information
CAS
140712-79-4
Multi CAS
No
Molecular Formula
C38H35N5O6
Molecular Weight
657.700000
Exact Mass
657.258734
SMILES
COC1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=C(C=C3)OC)O[C@H]4C[C@@H](O[C@@H]4CO)N5C=NC6=C(N=CN=C65)NC(=O)C7=CC=CC=C7
InChI
InChI=1S/C38H35N5O6/c1-46-29-17-13-27(14-18-29)38(26-11-7-4-8-12-26,28-15-19-30(47-2)20-16-28)49-31-21-33(48-32(31)22-44)43-24-41-34-35(39-23-40-36(34)43)42-37(45)25-9-5-3-6-10-25/h3-20,23-24,31-33,44H,21-22H2,1-2H3,(H,39,40,42,45)/t31-,32+,33+/m0/s1
InChIKey
LFXBQKFIXWICJR-WIHCDAFUSA-N
Computed Properties
Structural Parameters
Heavy atom count
49
Aromatic heavy atom count
33
Fraction Csp3
0.21
Rotatable bonds
11
H-bond acceptors
10
H-bond donors
2
Molar refractivity
182.52
TPSA
129.85
LogP / Solubility
WLOGP
5.75
MLOGP
5.12
XLogP3
4.8
Consensus LogP
5.22
Log S (ESOL)
-7.31
Class (ESOL)
Insoluble
Log S (Ali)
-9.11
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.03
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)
-2.65
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
7.5
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