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Molecule
Adefovir Dipivoxil
CAS: 142340-99-6 · C20H32N5O8P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 142340-99-6
- Molecular Formula
- C20H32N5O8P
- Molecular Mass
- 501.48 g/mol
Identifiers
CAS Registry Number
142340-99-6
SMILES
CC(C)(C)C(=O)OCOP(=O)(COCCn1cnc2c(N)ncnc21)OCOC(=O)C(C)(C)C
InChI Key
WOZSCQDILHKSGG-UHFFFAOYSA-N
InChI
InChI=1S/C20H32N5O8P/c1-19(2,3)17(26)30-11-32-34(28,33-12-31-18(27)20(4,5)6)13-29-8-7-25-10-24-14-15(21)22-9-23-16(14)25/h9-10H,7-8,11-13H2,1-6H3,(H2,21,22,23)
Names and Synonyms
- Adefovir Dipivoxil Common Name
- Propanoic acid, 2,2-dimethyl-, 1,1′-[[[[2-(6-amino-9H-purin-9-yl)ethoxy]methyl]phosphinylidene]bis(oxymethylene)] ester Synonym
- Propanoic acid, 2,2-dimethyl-, [[[2-(6-amino-9H-purin-9-yl)ethoxy]methyl]phosphinylidene]bis(oxymethylene) ester Synonym
- GS 0840 Synonym
- Adefovir dipivoxil Synonym
- Preveon Synonym
- Hepsera Synonym
- bis(POM)-PMEA Synonym
- 30: PN: WO2016077321 SEQID: 30 claimed sequence Synonym
- [2-(6-Aminopurin-9-yl)ethoxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 501.48 g/mol | CAS Common Chemistry |
| 501.47700000000026 g/mol | RDKit | |
| 501.477 g/mol | RDKit | |
| 502.485 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OCOP(=O)(OCOC(=O)C(C)(C)C)COCCN1C=NC=2C(=NC=NC21)N)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C20H32N5O8P/c1-19(2,3)17(26)30-11-32-34(28,33-12-31-18(27)20(4,5)6)13-29-8-7-25-10-24-14-15(21)22-9-23-16(14)25/h9-10H,7-8,11-13H2,1-6H3,(H2,21,22,23) | CAS Common Chemistry |
| InChI Key | InChIKey=WOZSCQDILHKSGG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Adefovir dipivoxil | CAS Common Chemistry |
| Heavy Atom Count | 34 | RDKit |
| Hydrogen Bond Acceptors | 13 | RDKit |
| 12 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 166.97999999999996 Ų | RDKit |
| 166.98 Ų | RDKit | |
| LogP | 2.7025000000000006 | RDKit |
| 2.7025 | RDKit | |
| Molar Refractivity | 121.15890000000006 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.65 | RDKit |
| 0.7 | chempirical lib | |
| Exact Mass | 501.198849614 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
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 = 501.48 g/mol. Edit any field — others recompute live.
