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Molecule
Tedizolid Phosphate
CAS: 856867-55-5 · C17H16FN6O6P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 856867-55-5
- Molecular Formula
- C17H16FN6O6P
- Molecular Mass
- 450.32 g/mol
Identifiers
CAS Registry Number
856867-55-5
SMILES
Cn1nnc(-c2ccc(-c3ccc(N4C[C@H](COP(=O)(O)O)OC4=O)cc3F)cn2)n1
InChI Key
QCGUSIANLFXSGE-GFCCVEGCSA-N
InChI
InChI=1S/C17H16FN6O6P/c1-23-21-16(20-22-23)15-5-2-10(7-19-15)13-4-3-11(6-14(13)18)24-8-12(30-17(24)25)9-29-31(26,27)28/h2-7,12H,8-9H2,1H3,(H2,26,27,28)/t12-/m1/s1
Names and Synonyms
- Tedizolid Phosphate Common Name
- 2-Oxazolidinone, 3-[3-fluoro-4-[6-(2-methyl-2H-tetrazol-5-yl)-3-pyridinyl]phenyl]-5-[(phosphonooxy)methyl]-, (5R)- Synonym
- (5R)-3-[3-Fluoro-4-[6-(2-methyl-2H-tetrazol-5-yl)-3-pyridinyl]phenyl]-5-[(phosphonooxy)methyl]-2-oxazolidinone Synonym
- TR 701FA Synonym
- Tedizolid phosphate Synonym
- Tedizolid hydrogen phosphate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 450.32 g/mol | CAS Common Chemistry |
| 450.3230000000001 g/mol | RDKit | |
| 450.323 g/mol | RDKit | |
| 451.331 g/mol | chempirical lib | |
| Canonical SMILES | O=C1OC(COP(=O)(O)O)CN1C2=CC=C(C(F)=C2)C3=CN=C(C=C3)C=4N=NN(N4)C | CAS Common Chemistry |
| InChI | InChI=1S/C17H16FN6O6P/c1-23-21-16(20-22-23)15-5-2-10(7-19-15)13-4-3-11(6-14(13)18)24-8-12(30-17(24)25)9-29-31(26,27)28/h2-7,12H,8-9H2,1H3,(H2,26,27,28)/t12-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=QCGUSIANLFXSGE-GFCCVEGCSA-N | CAS Common Chemistry |
| Name | Tedizolid phosphate | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| 8 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 152.79000000000002 Ų | RDKit |
| 152.79 Ų | RDKit | |
| LogP | 1.5126999999999997 | RDKit |
| 1.5127 | RDKit | |
| Molar Refractivity | 103.03410000000002 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2353 | RDKit |
| 0.24 | chempirical lib | |
| Exact Mass | 450.0852970819999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
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MW = 450.32 g/mol. Edit any field — others recompute live.
