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Adefovir
CAS: 106941-25-7 | C8H12N5O4P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
106941-25-7
Molecular Formula:
C8H12N5O4P
Molecular Mass:
273.19 g/mol
Names and Synonyms:
Adefovir
Phosphonic acid, P-[[2-(6-amino-9H-purin-9-yl)ethoxy]methyl]-
Phosphonic acid, [[2-(6-amino-9H-purin-9-yl)ethoxy]methyl]-
P-[[2-(6-Amino-9H-purin-9-yl)ethoxy]methyl]phosphonic acid
9-(2-Phosphonylmethoxyethyl)adenine
PMEA
9-[2-(Phosphonomethoxy)ethyl]adenine
GS 0393
Adefovir
((2-(6-Amino-9H-purin-9-yl)ethoxy)methyl)phosphonicacid
[[2-(6-Amino-9H-purin-9-yl)ethoxy]methyl]phosphonic acid
2-(6-Aminopurin-9-yl)ethoxymethylphosphonic acid
Identifiers:
SMILES:
Nc1ncnc2c1ncn2CCOCP(=O)(O)O
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)
Key Properties
Melting Point
301 °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
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 273.19 g/mol | CAS Common Chemistry |
| 273.1889999999999 g/mol | RDKit | |
| 273.062690494 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 |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 136.38000000000002 Ų | RDKit |
| LogP | -0.4397000000000001 | RDKit |
| Molar Refractivity | 62.59850000000002 | RDKit |
