![CAS 1133834-54-4 N-[(1S,2S)-2-(diMethylaMino)cyclohexyl]-N’-(2,3,4,6-tetra-O-acetyl-β-D-glucopyranosyl)-Thiourea molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1133834-54-4.gif)
CAS RN: 1133834-54-4
N-[(1S,2S)-2-(diMethylaMino)cyclohexyl]-N’-(2,3,4,6-tetra-O-acetyl-β-D-glucopyranosyl)-Thiourea
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251026 | 10mg / 50mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1133834-54-4
- Purity/Analytical Methods: >99.0%
1133834-54-4 / [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1S,2S)-2-(dimethylamino)cyclohexyl]carbamothioylamino]oxan-2-yl]methyl acetate
(2R,3R,4S,5R,6R)-2-(Acetoxymethyl)-6-(3-((1S,2S)-2-(dimethylamino)cyclohexyl)thioureido)tetrahydro-2H-pyran-3,4,5-triyl triacetate | [(2R,3R,4S,5R,6R)-3,4,5-Triacetyloxy-6-[[(1S,2S)-2-(dimethylamino)cyclohexyl]carbamothioylamino]oxan-2-yl]methyl acetate | Thiourea, N-[(1S,2S)-2-(dimethylamino)cyclohexyl]-N'-(2,3,4,6-tetra-O-acetyl-beta-D-glucopyranosyl)-
Basic Information
CAS
1133834-54-4
Multi CAS
Yes
Molecular Formula
C23H37N3O9S
Molecular Weight
531.600000
Exact Mass
531.225051
SMILES
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)NC(=S)N[C@H]2CCCC[C@@H]2N(C)C)OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C23H37N3O9S/c1-12(27)31-11-18-19(32-13(2)28)20(33-14(3)29)21(34-15(4)30)22(35-18)25-23(36)24-16-9-7-8-10-17(16)26(5)6/h16-22H,7-11H2,1-6H3,(H2,24,25,36)/t16-,17-,18+,19+,20-,21+,22+/m0/s1
InChIKey
ZMEBAEJTAVXJBS-ZDQRBUBASA-N
Synonyms
(2R,3R,4S,5R,6R)-2-(Acetoxymethyl)-6-(3-((1S,2S)-2-(dimethylamino)cyclohexyl)thioureido)tetrahydro-2H-pyran-3,4,5-triyl triacetate
[(2R,3R,4S,5R,6R)-3,4,5-Triacetyloxy-6-[[(1S,2S)-2-(dimethylamino)cyclohexyl]carbamothioylamino]oxan-2-yl]methyl acetate
Thiourea, N-[(1S,2S)-2-(dimethylamino)cyclohexyl]-N'-(2,3,4,6-tetra-O-acetyl-beta-D-glucopyranosyl)-
N-[(1S,2S)-2-(Dimethylamino)cyclohexyl]-N'-(2,3,4,6-tetra-O-acetyl-|A-D-glucopyranosyl)thiourea
MFCD32671211
Computed Properties
Structural Parameters
Heavy atom count
36
Fraction Csp3
0.78
Rotatable bonds
8
H-bond acceptors
11
H-bond donors
2
Molar refractivity
130.56
TPSA
141.73
LogP / Solubility
WLOGP
0.41
MLOGP
0.4
XLogP3
1
Consensus LogP
0.6
Log S (ESOL)
-2.86
Class (ESOL)
Moderately soluble
Log S (Ali)
-4.21
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.41
Class (SILICOS-IT)
Slightly 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)
-5.67
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
7.5
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