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Molecule
Adefovir
CAS: 106941-25-7 · C8H12N5O4P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 106941-25-7
- Molecular Formula
- C8H12N5O4P
- Molecular Mass
- 273.19 g/mol
Identifiers
CAS Registry Number
106941-25-7
SMILES
Nc1ncnc2c1ncn2CCOCP(=O)(O)O
InChI Key
SUPKOOSCJHTBAH-UHFFFAOYSA-N
InChI
InChI=1S/C8H12N5O4P/c9-7-6-8(11-3-10-7)13(4-12-6)1-2-17-5-18(14,15)16/h3-4H,1-2,5H2,(H2,9,10,11)(H2,14,15,16)
Names and Synonyms
- Adefovir Synonym
- Phosphonic acid, P-[[2-(6-amino-9H-purin-9-yl)ethoxy]methyl]- Synonym
- Phosphonic acid, [[2-(6-amino-9H-purin-9-yl)ethoxy]methyl]- Synonym
- P-[[2-(6-Amino-9H-purin-9-yl)ethoxy]methyl]phosphonic acid Synonym
- 9-(2-Phosphonylmethoxyethyl)adenine Synonym
- PMEA Synonym
- 9-[2-(Phosphonomethoxy)ethyl]adenine Synonym
- GS 0393 Synonym
- Adefovir Synonym
- ((2-(6-Amino-9H-purin-9-yl)ethoxy)methyl)phosphonicacid Synonym
- [[2-(6-Amino-9H-purin-9-yl)ethoxy]methyl]phosphonic acid Synonym
- 2-(6-Aminopurin-9-yl)ethoxymethylphosphonic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 273.19 g/mol | CAS Common Chemistry |
| 273.1889999999999 g/mol | RDKit | |
| 273.189 g/mol | RDKit | |
| Canonical SMILES | O=P(O)(O)COCCN1C=NC=2C(=NC=NC21)N | CAS Common Chemistry |
| InChI | InChI=1S/C8H12N5O4P/c9-7-6-8(11-3-10-7)13(4-12-6)1-2-17-5-18(14,15)16/h3-4H,1-2,5H2,(H2,9,10,11)(H2,14,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=SUPKOOSCJHTBAH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 301 °C | CAS Common Chemistry |
| Name | Adefovir | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| 6 | RDKit | |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 136.38000000000002 Ų | RDKit |
| 136.38 Ų | RDKit | |
| 146.46 Ų | chempirical lib | |
| LogP | -0.4397000000000001 | RDKit |
| -0.4397 | RDKit | |
| Molar Refractivity | 62.59850000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.375 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 273.062690494 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
100
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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.
External Resources
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MW = 273.19 g/mol. Edit any field — others recompute live.
