CAS RN: 114748-70-8
7-Deaza-2′,3′-Dideoxy-7-Iodo-Adenosine
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.20251123 | 100mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS114748-70-8
- Purity/Analytical Methods: >99.0%
114748-70-8 / [(2S,5R)-5-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methanol
C11H13IN4O2 | 7-Deaza-7-Iodo-2',3'-dideoxyadenosine | SCHEMBL12993150
Basic Information
CAS
114748-70-8
Multi CAS
Yes
Molecular Formula
C11H13IN4O2
Molecular Weight
360.150000
Exact Mass
360.008320
SMILES
C1C[C@@H](O[C@@H]1CO)N2C=C(C3=C(N=CN=C32)N)I
InChI
InChI=1S/C11H13IN4O2/c12-7-3-16(8-2-1-6(4-17)18-8)11-9(7)10(13)14-5-15-11/h3,5-6,8,17H,1-2,4H2,(H2,13,14,15)/t6-,8+/m0/s1
InChIKey
OEZWDZXBBPSXGY-POYBYMJQSA-N
Synonyms
C11H13IN4O2
7-Deaza-7-Iodo-2',3'-dideoxyadenosine
SCHEMBL12993150
PD158389
[5-(4-amino-5-iodo-pyrrolo[2,3-d]pyrimidin-7-yl)tetrahydrofuran-2-yl]methanol
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
9
Fraction Csp3
0.45
Rotatable bonds
2
H-bond acceptors
6
H-bond donors
2
Molar refractivity
74.89
TPSA
86.19
LogP / Solubility
WLOGP
1.29
MLOGP
1.15
XLogP3
0.7
Consensus LogP
1.05
Log S (ESOL)
-3.12
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.44
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.31
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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