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Molecule
Fosfomycin Calcium
CAS: 26016-98-8 · C3H7CaO4P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 26016-98-8
- Molecular Formula
- C3H7CaO4P
- Molecular Mass
- 178.14 g/mol
Identifiers
CAS Registry Number
26016-98-8
SMILES
C[C@@H]1O[C@@H]1P(=O)(O)O.[Ca]
InChI Key
XXIDJCLHAMGLRU-LJUKVTEVSA-N
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
Names and Synonyms
- Fosfomycin Calcium Synonym
- Phosphonic acid, P-[(2R,3S)-3-methyl-2-oxiranyl]-, calcium salt (1:1) Synonym
- Fosmicin Synonym
- Phosphonomycin calcium salt Synonym
- Levo-phosphonomycin calcium salt Synonym
- Phosphonic acid, (3-methyloxiranyl)-, calcium salt (1:1), (2R-cis)- Synonym
- Phosphonic acid, (1,2-epoxypropyl)-, calcium salt (1:1), (1R,2S)-(-)- Synonym
- Phosphonic acid, [(2R,3S)-3-methyloxiranyl]-, calcium salt (1:1) Synonym
- Calcium phosphonomycin Synonym
- Calcium fosfomycin Synonym
- Fosfomycin calcium salt Synonym
- Fosfomycin calcium Synonym
- Fosfomycin calcium salt (1:1) Synonym
- Calcium phosphomycin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 178.14 g/mol | CAS Common Chemistry |
| 178.137 g/mol | RDKit | |
| 180.153 g/mol | chempirical lib | |
| 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 |
| -0.4719 | RDKit | |
| Molar Refractivity | 32.13309999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 177.97078631399998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 178.14 g/mol. Edit any field — others recompute live.
