CAS RN: 152529-79-8
4-(2,3,6,7-TETRAHYDRO-2,6-DIOXO-1-PROPYL-1H-PURIN-8-YL)-BENZENESULFONIC ACID
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20251025 | 5mg / 25mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS152529-79-8
- Purity/Analytical Methods: >99.0%
152529-79-8 / 4-(2,6-dioxo-1-propyl-3,7-dihydropurin-8-yl)benzenesulfonic acid
Basic Information
CAS
152529-79-8
Multi CAS
No
Molecular Formula
C14H14N4O5S
Molecular Weight
350.350000
Exact Mass
350.068491
SMILES
CCCN1C(=O)C2=C(NC1=O)N=C(N2)C3=CC=C(C=C3)S(=O)(=O)O
InChI
InChI=1S/C14H14N4O5S/c1-2-7-18-13(19)10-12(17-14(18)20)16-11(15-10)8-3-5-9(6-4-8)24(21,22)23/h3-6H,2,7H2,1H3,(H,15,16)(H,17,20)(H,21,22,23)
InChIKey
UYDRRQPGDSIMNU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
15
Fraction Csp3
0.21
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
3
Molar refractivity
86.52
TPSA
137.91
LogP / Solubility
WLOGP
0.74
MLOGP
0.67
XLogP3
0.7
Consensus LogP
0.7
Log S (ESOL)
-2.67
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.96
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.03
Class (SILICOS-IT)
Poorly 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)
-4.33
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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