![CAS 2170746-97-9 Spiro[cyclohexane-1,9′(6’H)-pyrazino[1′,2′:1,5]pyrrolo[2,3-d]pyrimidine]-7′(8’H)-carboxylic acid, 5′-hydroxy-2′-(methylthio)-6′-oxo-, 1,1-dimethylethyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2170746-97-9.png)
CAS RN: 2170746-97-9
Spiro[cyclohexane-1,9′(6’H)-pyrazino[1′,2′:1,5]pyrrolo[2,3-d]pyrimidine]-7′(8’H)-carboxylic acid, 5′-hydroxy-2′-(methylthio)-6′-oxo-, 1,1-dimethylethyl ester
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.20260629 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS2170746-97-9
- Purity/Analytical Methods: >99.0%
2170746-97-9 / tert-butyl 8-hydroxy-4-methylsulfanyl-10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-11-carboxylate
Basic Information
CAS
2170746-97-9
Multi CAS
No
Molecular Formula
C20H26N4O4S
Molecular Weight
418.500000
Exact Mass
418.167477
SMILES
CC(C)(C)OC(=O)N1CC2(CCCCC2)N3C(=C(C4=CN=C(N=C43)SC)O)C1=O
InChI
InChI=1S/C20H26N4O4S/c1-19(2,3)28-18(27)23-11-20(8-6-5-7-9-20)24-13(16(23)26)14(25)12-10-21-17(29-4)22-15(12)24/h10,25H,5-9,11H2,1-4H3
InChIKey
WISYVWISRLRKNF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
9
Fraction Csp3
0.6
Rotatable bonds
1
H-bond acceptors
8
H-bond donors
1
Molar refractivity
109.3
TPSA
97.55
LogP / Solubility
WLOGP
3.91
MLOGP
3.47
XLogP3
3.9
Consensus LogP
3.76
Log S (ESOL)
-5.06
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.81
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.74
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.5
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4
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