CAS RN: 123334-12-3
8-BROMOADENOSINE-3′,5′-CYCLIC MONOPHOSPHATE SODIUM SALT HYDRATE
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.20250514 | 5mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS123334-12-3
- Purity/Analytical Methods: >99.0%
123334-12-3 / sodium;(4aR,6R,7R,7aS)-6-(6-amino-8-bromopurin-9-yl)-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol;hydrate
Basic Information
CAS
123334-12-3
Multi CAS
No
Molecular Formula
C10H12BrN5NaO7P
Molecular Weight
448.100000
Exact Mass
446.955540
SMILES
C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C4=NC=NC(=C4N=C3Br)N)O)OP(=O)(O1)[O-].O.[Na+]
InChI
InChI=1S/C10H11BrN5O6P.Na.H2O/c11-10-15-4-7(12)13-2-14-8(4)16(10)9-5(17)6-3(21-9)1-20-23(18,19)22-6;;/h2-3,5-6,9,17H,1H2,(H,18,19)(H2,12,13,14);;1H2/q;+1;/p-1/t3-,5-,6-,9-;;/m1../s1
InChIKey
XWDDEXWQQLBWNV-LGVAUZIVSA-M
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
9
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
11
H-bond donors
2
Molar refractivity
79.4
TPSA
189.17
LogP / Solubility
WLOGP
-4.51
MLOGP
-3.94
XLogP3
-4.51
Consensus LogP
-4.32
Log S (ESOL)
0.02
Class (ESOL)
Highly soluble
Log S (Ali)
0.02
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
1.05
Class (SILICOS-IT)
Highly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-8.65
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5
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