CAS RN: 1174289-18-9
9-(1,3-Dioxolan-2-ylMethyl)-3,9-dihydro-1,3-diMethyl-1H-purine-2,6-dione
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.20251001 | 50mg / 100mg / 250mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1174289-18-9
- Purity/Analytical Methods: >99.0%
1174289-18-9 / 9-(1,3-dioxolan-2-ylmethyl)-1,3-dimethylpurine-2,6-dione
9-(1,3-Dioxolan-2-ylMethyl)-3,9-dihydro-1,3-diMethyl-1H-purine-2,6-dione | Doxofylline Impurity 3 | 9-((1,3-Dioxolan-2-yl)methyl)-1,3-dimethyl-1H-purine-2,6(3H,9H)-dione
Basic Information
CAS
1174289-18-9
Multi CAS
Yes
Molecular Formula
C11H14N4O4
Molecular Weight
266.250000
Exact Mass
266.101505
SMILES
CN1C2=C(C(=O)N(C1=O)C)N=CN2CC3OCCO3
InChI
InChI=1S/C11H14N4O4/c1-13-9-8(10(16)14(2)11(13)17)12-6-15(9)5-7-18-3-4-19-7/h6-7H,3-5H2,1-2H3
InChIKey
ZIERWCODDLABQQ-UHFFFAOYSA-N
Synonyms
9-(1,3-Dioxolan-2-ylMethyl)-3,9-dihydro-1,3-diMethyl-1H-purine-2,6-dione
Doxofylline Impurity 3
9-((1,3-Dioxolan-2-yl)methyl)-1,3-dimethyl-1H-purine-2,6(3H,9H)-dione
9-(1,3-Dioxolan-2-ylmethyl)-1,3-dimethylpurine-2,6-dione
9-?(1,?3-?Dioxolan-?2-?ylmethyl)?-?3,?9-?dihydro-?1,?3-?dimethyl-1H-?purine-?2,?6-?dione
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
9
Fraction Csp3
0.55
Rotatable bonds
2
H-bond acceptors
8
Molar refractivity
65.91
TPSA
80.28
LogP / Solubility
WLOGP
-1.19
MLOGP
-1.04
XLogP3
-0.9
Consensus LogP
-1.04
Log S (ESOL)
-0.96
Class (ESOL)
Very soluble
Log S (Ali)
-0.88
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.64
Class (SILICOS-IT)
Very 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)
-5.19
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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