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Fosfomycin Calcium
CAS: 26016-98-8 | C3H7CaO4P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
26016-98-8
Molecular Formula:
C3H7CaO4P
Molecular Mass:
178.14 g/mol
Names and Synonyms:
Fosfomycin Calcium
Phosphonic acid, P-[(2R,3S)-3-methyl-2-oxiranyl]-, calcium salt (1:1)
Fosmicin
Phosphonomycin calcium salt
Levo-phosphonomycin calcium salt
Phosphonic acid, (3-methyloxiranyl)-, calcium salt (1:1), (2R-cis)-
Phosphonic acid, (1,2-epoxypropyl)-, calcium salt (1:1), (1R,2S)-(-)-
Phosphonic acid, [(2R,3S)-3-methyloxiranyl]-, calcium salt (1:1)
Calcium phosphonomycin
Calcium fosfomycin
Fosfomycin calcium salt
Fosfomycin calcium
Fosfomycin calcium salt (1:1)
Calcium phosphomycin
Identifiers:
SMILES:
C[C@@H]1O[C@@H]1P(=O)(O)O.[Ca]
InChI:
InChI=1S/C3H7O4P.Ca/c1-2-3(7-2)8(4,5)6;/h2-3H,1H3,(H2,4,5,6);/t2-,3+;/m0./s1
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 | 178.14 g/mol | CAS Common Chemistry |
| 178.137 g/mol | RDKit | |
| 177.97078631399998 g/mol | RDKit | |
| Canonical SMILES | [Ca].O=P(O)(O)C1OC1C | CAS Common Chemistry |
| InChI | InChI=1S/C3H7O4P.Ca/c1-2-3(7-2)8(4,5)6;/h2-3H,1H3,(H2,4,5,6);/t2-,3+;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=XXIDJCLHAMGLRU-LJUKVTEVSA-N | CAS Common Chemistry |
| Name | Fosfomycin calcium | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 70.06 Ų | RDKit |
| LogP | -0.4719000000000001 | RDKit |
| Molar Refractivity | 32.13309999999999 | RDKit |
