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Diethyl P-[[2-(6-Amino-9H-Purin-9-Yl)Ethoxy]Methyl]Phosphonate
CAS: 116384-53-3 | C12H20N5O4P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
116384-53-3
Molecular Formula:
C12H20N5O4P
Molecular Mass:
329.30 g/mol
Names and Synonyms:
Diethyl P-[[2-(6-Amino-9H-Purin-9-Yl)Ethoxy]Methyl]Phosphonate
Phosphonic acid, P-[[2-(6-amino-9H-purin-9-yl)ethoxy]methyl]-, diethyl ester
Phosphonic acid, [[2-(6-amino-9H-purin-9-yl)ethoxy]methyl]-, diethyl ester
Diethyl P-[[2-(6-amino-9H-purin-9-yl)ethoxy]methyl]phosphonate
[[2-(6-Amino-9H-purin-9-yl)ethoxy]methyl]phosphonic acid diethyl ester
Identifiers:
SMILES:
CCOP(=O)(COCCn1cnc2c(N)ncnc21)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)
Key Properties
Melting Point
137 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 329.30 g/mol | CAS Common Chemistry |
| 329.2970000000001 g/mol | RDKit | |
| 329.12529075 g/mol | RDKit | |
| Canonical SMILES | O=P(OCC)(OCC)COCCN1C=NC=2C(=NC=NC21)N | CAS Common Chemistry |
| 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) | CAS Common Chemistry |
| InChI Key | InChIKey=SACBMARVYGBCAK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 137 °C | CAS Common Chemistry |
| Name | Diethyl P-[[2-(6-amino-9H-purin-9-yl)ethoxy]methyl]phosphonate | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 114.38000000000001 Ų | RDKit |
| LogP | 1.6487 | RDKit |
| Molar Refractivity | 81.41290000000002 | RDKit |
