![CAS 136098-04-9 ALPHA-DELTA-UA-2S-[1->4]-GLCN-6S SODIUM SALT molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/136098-04-9.gif)
CAS RN: 136098-04-9
ALPHA-DELTA-UA-2S-[1->4]-GLCN-6S SODIUM SALT
Product Availability
Available package options are listed below.
1 package records0 with current stock
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250331 | 1mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS136098-04-9
- Purity/Analytical Methods: >99.0%
136098-04-9 / trisodium;(2R,3R,4S)-2-[(2R,3S,4R,5R)-5-amino-4,6-dihydroxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfonatooxy-3,4-dihydro-2H-pyran-6-carboxylate
Basic Information
CAS
136098-04-9
Multi CAS
No
Molecular Formula
C12H16NNa3O16S2
Molecular Weight
563.400000
Exact Mass
562.960359
SMILES
C1=C(O[C@H]([C@@H]([C@H]1O)OS(=O)(=O)[O-])O[C@@H]2[C@H](OC([C@@H]([C@H]2O)N)O)COS(=O)(=O)[O-])C(=O)[O-].[Na+].[Na+].[Na+]
InChI
InChI=1S/C12H19NO16S2.3Na/c13-6-7(15)9(5(26-11(6)18)2-25-30(19,20)21)28-12-8(29-31(22,23)24)3(14)1-4(27-12)10(16)17;;;/h1,3,5-9,11-12,14-15,18H,2,13H2,(H,16,17)(H,19,20,21)(H,22,23,24);;;/q;3*+1/p-3/t3-,5+,6+,7+,8+,9+,11?,12-;;;/m0.../s1
InChIKey
WHYGSGRAJJCXLY-LXROVJCJSA-K
Computed Properties
Structural Parameters
Heavy atom count
34
Fraction Csp3
0.75
Rotatable bonds
8
H-bond acceptors
17
H-bond donors
4
Molar refractivity
83.92
TPSA
287.39
LogP / Solubility
WLOGP
-15.54
MLOGP
-13.63
XLogP3
-15.54
Consensus LogP
-14.9
Log S (ESOL)
6.98
Class (ESOL)
Highly soluble
Log S (Ali)
7.04
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
8.61
Class (SILICOS-IT)
Highly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-17.19
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
6.5
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