CAS RN: 1216900-94-5
[2-(6-AMINO-9H-PURIN-9-YL)ETHANOL-D4
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.20250711 | 5mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1216900-94-5
- Purity/Analytical Methods: >99.0%
1216900-94-5 / 2-(6-aminopurin-9-yl)-1,1,2,2-tetradeuterioethanol
Basic Information
CAS
1216900-94-5
Multi CAS
No
Molecular Formula
C7H9N5O
Molecular Weight
183.200000
Exact Mass
183.105817
SMILES
[2H]C([2H])(C([2H])([2H])O)N1C=NC2=C(N=CN=C21)N
InChI
InChI=1S/C7H9N5O/c8-6-5-7(10-3-9-6)12(1-2-13)4-11-5/h3-4,13H,1-2H2,(H2,8,9,10)/i1D2,2D2
InChIKey
VAQOTZQDXZDBJK-LNLMKGTHSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
9
Fraction Csp3
0.29
Rotatable bonds
2
H-bond acceptors
6
H-bond donors
2
Molar refractivity
46.82
TPSA
89.85
LogP / Solubility
WLOGP
-0.6
MLOGP
-0.53
XLogP3
-0.8
Consensus LogP
-0.64
Log S (ESOL)
-0.95
Class (ESOL)
Very soluble
Log S (Ali)
-0.6
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.57
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)
-4.24
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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