![CAS 116384-53-3 Diethyl [[2-(6-Amino-9H-purin-9-yl)ethoxy]methyl]phosphonate molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/d4256-jpgcontextbwfzdgvyfhjvb3r8mzm0ntl8aw1hz2uvanblz3xomdevagixlzg5mzayoda5mzezntgvrdqyntyuanbnfdriyzexzmrmzwiwn2izode0mze0nmq0nwuwztblyzvmzwmwytu1njyyyjbimtrimzhmnwfjodbkodyzodc5zwu.jpeg)
CAS RN: 116384-53-3
Diethyl [[2-(6-Amino-9H-purin-9-yl)ethoxy]methyl]phosphonate
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.20250713 | 200mg / 1g / 5g | Out of stock | 8-10 business days | Inquiry |
- Product code: SSC-016445
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 5g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
116384-53-3 / 9-[2-(diethoxyphosphorylmethoxy)ethyl]purin-6-amine
Diethyl ((2-(6-amino-9H-purin-9-yl)ethoxy)methyl)phosphonate | [[2-(6-Amino-9H-purin-9-yl)ethoxy]methyl]phosphonic acid diethyl ester | MFCD07783825
Basic Information
CAS
116384-53-3
Multi CAS
Yes
Molecular Formula
C12H20N5O4P
Molecular Weight
329.290000
Exact Mass
329.125291
SMILES
CCOP(=O)(COCCN1C=NC2=C(N=CN=C21)N)OCC
InChI
InChI=1S/C12H20N5O4P/c1-3-20-22(18,21-4-2)9-19-6-5-17-8-16-10-11(13)14-7-15-12(10)17/h7-8H,3-6,9H2,1-2H3,(H2,13,14,15)
InChIKey
SACBMARVYGBCAK-UHFFFAOYSA-N
Synonyms
Diethyl ((2-(6-amino-9H-purin-9-yl)ethoxy)methyl)phosphonate
[[2-(6-Amino-9H-purin-9-yl)ethoxy]methyl]phosphonic acid diethyl ester
MFCD07783825
9-[2-(Diethylphosphonomethoxy)ethyl]adenine
9-[2-(diethoxyphosphorylmethoxy)ethyl]purin-6-amine
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
9
Fraction Csp3
0.58
Rotatable bonds
9
H-bond acceptors
9
H-bond donors
1
Molar refractivity
81.41
TPSA
114.38
LogP / Solubility
WLOGP
1.65
MLOGP
1.47
XLogP3
-0.2
Consensus LogP
0.97
Log S (ESOL)
-2.63
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.45
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.25
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.56
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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