CAS RN: 329773-21-9
((2S,3R,4R,5R)-4-acetoxy-3-azido-5-(6-benzamido-9H-purin-9-yl)tetrahydrofuran-2-yl)methyl 4-methylbenzoate
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.20260602 | 100mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS329773-21-9
- Purity/Analytical Methods: >99.0%
329773-21-9 / [(2S,3R,4R,5R)-4-acetyloxy-3-azido-5-(6-benzamidopurin-9-yl)oxolan-2-yl]methyl 4-methylbenzoate
Basic Information
CAS
329773-21-9
Multi CAS
Yes
Molecular Formula
C27H24N8O6
Molecular Weight
556.500000
Exact Mass
556.181881
InChI
InChI=1S/C27H24N8O6/c1-15-8-10-18(11-9-15)27(38)39-12-19-20(33-34-28)22(40-16(2)36)26(41-19)35-14-31-21-23(29-13-30-24(21)35)32-25(37)17-6-4-3-5-7-17/h3-11,13-14,19-20,22,26H,12H2,1-2H3,(H,29,30,32,37)/t19-,20-,22-,26-/m1/s1
InChIKey
OITVYNLIELPNNX-LMTWLMQPSA-N
Computed Properties
Structural Parameters
Heavy atom count
41
Aromatic heavy atom count
21
Fraction Csp3
0.26
Rotatable bonds
8
H-bond acceptors
11
H-bond donors
1
Molar refractivity
143.58
TPSA
183.29
LogP / Solubility
WLOGP
3.75
MLOGP
3.34
XLogP3
3.5
Consensus LogP
3.53
Log S (ESOL)
-5.51
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.83
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.35
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)
-3.45
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7
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