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Molecule
[[[[2-(6-Amino-9H-Purin-9-Yl)Ethoxy]Methyl]Hydroxyphosphinyl]Oxy]Methyl 2,2-Dimethylpropanoate
CAS: 142341-05-7 · C14H22N5O6P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 142341-05-7
- Molecular Formula
- C14H22N5O6P
- Molecular Mass
- 387.33 g/mol
Identifiers
CAS Registry Number
142341-05-7
SMILES
CC(C)(C)C(=O)OCOP(=O)(O)COCCn1cnc2c(N)ncnc21
InChI Key
MYHVYLHIHRHSDC-UHFFFAOYSA-N
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)
Names and Synonyms
- [[[[2-(6-Amino-9H-Purin-9-Yl)Ethoxy]Methyl]Hydroxyphosphinyl]Oxy]Methyl 2,2-Dimethylpropanoate Systematic Name
- Propanoic acid, 2,2-dimethyl-, [[[[2-(6-amino-9H-purin-9-yl)ethoxy]methyl]hydroxyphosphinyl]oxy]methyl ester Synonym
- [[[[2-(6-Amino-9H-purin-9-yl)ethoxy]methyl]hydroxyphosphinyl]oxy]methyl 2,2-dimethylpropanoate Synonym
- Adefovir monopivoxil Synonym
- Mono(POM)-PMEA Synonym
- ((((2-(6-Amino-9H-purin-9-yl)ethoxy)methyl)(hydroxy)phosphoryl)oxy)methyl pivalate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 387.33 g/mol | CAS Common Chemistry |
| 387.333 g/mol | RDKit | |
| 388.341 g/mol | chempirical lib | |
| 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 |
| 9 | 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 |
| 1.1314 | RDKit | |
| Molar Refractivity | 91.87870000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5714 | RDKit |
| Exact Mass | 387.1307700540001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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6
5
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3
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 |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 387.33 g/mol. Edit any field — others recompute live.
