CAS RN: 1048021-75-5
3′-O-Azidomethyl-N6-Bz dA
Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250801 | 250mg | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS1048021-75-5
- Purity/Analytical Methods: >99.0%
1048021-75-5 / N-[9-[(2R,4S,5R)-4-(azidomethoxy)-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
N6-benzoyl-3'-O-(azidomethyl)-2'-deoxyadenosine | 3 inverted exclamation marka-O-Azidomethyl-N6-Bz dA | SCHEMBL29776898
Basic Information
CAS
1048021-75-5
Multi CAS
No
Molecular Formula
C18H18N8O4
Molecular Weight
410.400000
Exact Mass
410.145101
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)NC(=O)C4=CC=CC=C4)CO)OCN=[N+]=[N-]
InChI
InChI=1S/C18H18N8O4/c19-25-23-10-29-12-6-14(30-13(12)7-27)26-9-22-15-16(20-8-21-17(15)26)24-18(28)11-4-2-1-3-5-11/h1-5,8-9,12-14,27H,6-7,10H2,(H,20,21,24,28)/t12-,13+,14+/m0/s1
InChIKey
OAVKHUXXNPKHIV-BFHYXJOUSA-N
Synonyms
N6-benzoyl-3'-O-(azidomethyl)-2'-deoxyadenosine
3 inverted exclamation marka-O-Azidomethyl-N6-Bz dA
SCHEMBL29776898
OAVKHUXXNPKHIV-BFHYXJOUSA-N
N6-Benzoyl-3''-O-(azidomethyl)-2''-deoxyadenosine
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
15
Fraction Csp3
0.33
Rotatable bonds
7
H-bond acceptors
9
H-bond donors
2
Molar refractivity
104.22
TPSA
160.15
LogP / Solubility
WLOGP
2.01
MLOGP
1.8
XLogP3
1.2
Consensus LogP
1.67
Log S (ESOL)
-3.56
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.38
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.84
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.8
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5
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