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Foscarnet Sodium
CAS: 63585-09-1 | CH3Na3O5P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
63585-09-1
Molecular Formula:
CH3Na3O5P
Molecular Mass:
194.97 g/mol
Names and Synonyms:
Foscarnet Sodium
Phosphinecarboxylic acid, 1,1-dihydroxy-, 1-oxide, sodium salt (1:3)
Phosphinecarboxylic acid, dihydroxy-, oxide, trisodium salt
Trisodium phosphonoformate
A 29622
Phosphonoformic acid trisodium salt
Foscarnet sodium
PFA
Triapten
EHB 776
Foscavir
Gefin
Trisodium phosphonatoformate
Identifiers:
SMILES:
O=C(O)P(=O)(O)O.[Na].[Na].[Na]
InChI:
InChI=1S/CH3O5P.3Na/c2-1(3)7(4,5)6;;;/h(H,2,3)(H2,4,5,6);;;
Key Properties
Melting Point
>250 °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 | 194.97 g/mol | CAS Common Chemistry |
| 194.974 g/mol | RDKit | |
| 194.94111766599997 g/mol | RDKit | |
| 197.998 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C(O)P(=O)(O)O | CAS Common Chemistry |
| InChI | InChI=1S/CH3O5P.3Na/c2-1(3)7(4,5)6;;;/h(H,2,3)(H2,4,5,6);;; | CAS Common Chemistry |
| InChI Key | InChIKey=HQJDOEQZQFFYNG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >250 °C | CAS Common Chemistry |
| Name | Foscarnet sodium | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| 5 | chempirical lib | |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 94.83 Ų | RDKit |
| 108.42 Ų | chempirical lib | |
| LogP | -1.3003000000000002 | RDKit |
| -1.3003 | RDKit | |
| -0.33 | chempirical lib | |
| Molar Refractivity | 37.33090000000001 | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
