CAS RN: 31085-55-9
N,5′-O-Ditrityladenosine
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.20260220 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS31085-55-9
- Purity/Analytical Methods: >99.0%
31085-55-9 / 2-[6-(tritylamino)purin-9-yl]-5-(trityloxymethyl)oxolane-3,4-diol
Basic Information
CAS
31085-55-9
Multi CAS
Yes
Molecular Formula
C48H41N5O4
Molecular Weight
751.900000
Exact Mass
751.315855
InChI
InChI=1S/C48H41N5O4/c54-42-40(31-56-48(37-25-13-4-14-26-37,38-27-15-5-16-28-38)39-29-17-6-18-30-39)57-46(43(42)55)53-33-51-41-44(49-32-50-45(41)53)52-47(34-19-7-1-8-20-34,35-21-9-2-10-22-35)36-23-11-3-12-24-36/h1-30,32-33,40,42-43,46,54-55H,31H2,(H,49,50,52)/t40-,42-,43-,46-/m1/s1
InChIKey
YOQGEEYNQDRTDY-QQJAHVSNSA-N
Computed Properties
Structural Parameters
Heavy atom count
57
Aromatic heavy atom count
45
Fraction Csp3
0.15
Rotatable bonds
12
H-bond acceptors
9
H-bond donors
3
Molar refractivity
219.24
TPSA
114.55
LogP / Solubility
WLOGP
7.86
MLOGP
6.98
XLogP3
8.1
Consensus LogP
7.65
Log S (ESOL)
-9.24
Class (ESOL)
Insoluble
Log S (Ali)
-11.4
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.51
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.73
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
9
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