![CAS 120355-42-2 (3AS,4S,6R,6AR)-6-(6-chloro-purin-9-yl)-2,2-dimethyl-tetrahydro-furo[3,4-d][1,3]dioxole-4-carboxylic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/120355-42-2.gif)
CAS RN: 120355-42-2
(3AS,4S,6R,6AR)-6-(6-chloro-purin-9-yl)-2,2-dimethyl-tetrahydro-furo[3,4-d][1,3]dioxole-4-carboxylic acid
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.20260313 | 25mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS120355-42-2
- Purity/Analytical Methods: >99.0%
120355-42-2 / (3aR,4R,6S,6aS)-4-(6-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylic acid
SB18078 | (3aS,4S,6R,6aR)-6-(6-chloro-9H-purin-9-yl)-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxole-4-carboxylic acid
Basic Information
CAS
120355-42-2
Multi CAS
Yes
Molecular Formula
C13H13ClN4O5
Molecular Weight
340.720000
Exact Mass
340.057447
SMILES
CC1(O[C@H]2[C@@H](O1)[C@@H](O[C@@H]2C(=O)O)N3C=NC4=C3N=CN=C4Cl)C
InChI
InChI=1S/C13H13ClN4O5/c1-13(2)22-6-7(23-13)11(21-8(6)12(19)20)18-4-17-5-9(14)15-3-16-10(5)18/h3-4,6-8,11H,1-2H3,(H,19,20)/t6-,7+,8-,11+/m0/s1
InChIKey
BWQOSYSWEARUOW-MCHASIABSA-N
Synonyms
SB18078
(3aS,4S,6R,6aR)-6-(6-chloro-9H-purin-9-yl)-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxole-4-carboxylic acid
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
9
Fraction Csp3
0.54
Rotatable bonds
2
H-bond acceptors
8
H-bond donors
1
Molar refractivity
75.7
TPSA
108.59
LogP / Solubility
WLOGP
0.98
MLOGP
0.88
XLogP3
0.7
Consensus LogP
0.85
Log S (ESOL)
-2.73
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.06
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-2.93
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
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)
-4.1
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
5
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