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[[[[2-(6-Amino-9H-Purin-9-Yl)Ethoxy]Methyl]Hydroxyphosphinyl]Oxy]Methyl 2,2-Dimethylpropanoate
CAS: 142341-05-7 | C14H22N5O6P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
142341-05-7
Molecular Formula:
C14H22N5O6P
Molecular Mass:
387.33 g/mol
Names and Synonyms:
[[[[2-(6-Amino-9H-Purin-9-Yl)Ethoxy]Methyl]Hydroxyphosphinyl]Oxy]Methyl 2,2-Dimethylpropanoate
Propanoic acid, 2,2-dimethyl-, [[[[2-(6-amino-9H-purin-9-yl)ethoxy]methyl]hydroxyphosphinyl]oxy]methyl ester
[[[[2-(6-Amino-9H-purin-9-yl)ethoxy]methyl]hydroxyphosphinyl]oxy]methyl 2,2-dimethylpropanoate
Adefovir monopivoxil
Mono(POM)-PMEA
((((2-(6-Amino-9H-purin-9-yl)ethoxy)methyl)(hydroxy)phosphoryl)oxy)methyl pivalate
Identifiers:
SMILES:
CC(C)(C)C(=O)OCOP(=O)(O)COCCn1cnc2c(N)ncnc21
InChI:
InChI=1S/C14H22N5O6P/c1-14(2,3)13(20)24-8-25-26(21,22)9-23-5-4-19-7-18-10-11(15)16-6-17-12(10)19/h6-7H,4-5,8-9H2,1-3H3,(H,21,22)(H2,15,16,17)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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 | 387.33 g/mol | CAS Common Chemistry |
| 387.333 g/mol | RDKit | |
| 387.1307700540001 g/mol | RDKit | |
| Canonical SMILES | O=C(OCOP(=O)(O)COCCN1C=NC=2C(=NC=NC21)N)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H22N5O6P/c1-14(2,3)13(20)24-8-25-26(21,22)9-23-5-4-19-7-18-10-11(15)16-6-17-12(10)19/h6-7H,4-5,8-9H2,1-3H3,(H,21,22)(H2,15,16,17) | CAS Common Chemistry |
| InChI Key | InChIKey=MYHVYLHIHRHSDC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | [[[[2-(6-Amino-9H-purin-9-yl)ethoxy]methyl]hydroxyphosphinyl]oxy]methyl 2,2-dimethylpropanoate | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 151.68 Ų | RDKit |
| LogP | 1.1313999999999995 | RDKit |
| Molar Refractivity | 91.87870000000002 | RDKit |
