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Oseltamivir Phosphate
CAS: 204255-11-8 | C16H31N2O8P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
204255-11-8
Molecular Formula:
C16H31N2O8P
Molecular Mass:
410.40 g/mol
Names and Synonyms:
Oseltamivir Phosphate
1-Cyclohexene-1-carboxylic acid, 4-(acetylamino)-5-amino-3-(1-ethylpropoxy)-, ethyl ester, (3R,4R,5S)-, phosphate (1:1)
1-Cyclohexene-1-carboxylic acid, 4-(acetylamino)-5-amino-3-(1-ethylpropoxy)-, ethyl ester, [3R-(3α,4β,5α)]-, phosphate (1:1)
Oseltamivir phosphate
Ro 64-0796/002
Ethyl (3R,4R,5S)-4-N-Acetylamino-5-amino-3-(1-ethylpropoxy)-1-cyclohexene-1-carboxylate phosphate (1:1)
Tamiflu
Oseltamir phosphate
(-)-Oseltamivir phosphate
Fluvir
Saiflu
Ethyl (3R,4R,5S)-4-acetamido-5-amino-3-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylate phosphate
Oseltamivir ethyl ester
Identifiers:
SMILES:
CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](N=C(C)O)[C@@H](N)C1.O=P(O)(O)O
InChI:
InChI=1S/C16H28N2O4.H3O4P/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19;1-5(2,3)4/h9,12-15H,5-8,17H2,1-4H3,(H,18,19);(H3,1,2,3,4)/t13-,14+,15+;/m0./s1
Key Properties
Melting Point
184-186 °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 | 410.40 g/mol | CAS Common Chemistry |
| 410.40400000000005 g/mol | RDKit | |
| 410.18180258199993 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)C1=CC(OC(CC)CC)C(NC(=O)C)C(N)C1.O=P(O)(O)O | CAS Common Chemistry |
| InChI | InChI=1S/C16H28N2O4.H3O4P/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19;1-5(2,3)4/h9,12-15H,5-8,17H2,1-4H3,(H,18,19);(H3,1,2,3,4)/t13-,14+,15+;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=PGZUMBJQJWIWGJ-ONAKXNSWSA-N | CAS Common Chemistry |
| Melting Point | 184-186 °C | CAS Common Chemistry |
| Name | Oseltamivir phosphate | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 171.89999999999998 Ų | RDKit |
| LogP | 1.1971000000000003 | RDKit |
| Molar Refractivity | 100.34010000000006 | RDKit |
