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Molecule
Oseltamivir Phosphate
CAS: 204255-11-8 · C16H31N2O8P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 204255-11-8
- Molecular Formula
- C16H31N2O8P
- Molecular Mass
- 410.40 g/mol
Identifiers
CAS Registry Number
204255-11-8
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 Key
PGZUMBJQJWIWGJ-ONAKXNSWSA-N
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
Names and Synonyms
- Oseltamivir Phosphate Synonym
- 1-Cyclohexene-1-carboxylic acid, 4-(acetylamino)-5-amino-3-(1-ethylpropoxy)-, ethyl ester, (3R,4R,5S)-, phosphate (1:1) Synonym
- 1-Cyclohexene-1-carboxylic acid, 4-(acetylamino)-5-amino-3-(1-ethylpropoxy)-, ethyl ester, [3R-(3α,4β,5α)]-, phosphate (1:1) Synonym
- Oseltamivir phosphate Synonym
- Ro 64-0796/002 Synonym
- Ethyl (3R,4R,5S)-4-N-Acetylamino-5-amino-3-(1-ethylpropoxy)-1-cyclohexene-1-carboxylate phosphate (1:1) Synonym
- Tamiflu Synonym
- Oseltamir phosphate Synonym
- (-)-Oseltamivir phosphate Synonym
- Fluvir Synonym
- Saiflu Synonym
- Ethyl (3R,4R,5S)-4-acetamido-5-amino-3-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylate phosphate Synonym
- Oseltamivir ethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 410.40 g/mol | CAS Common Chemistry |
| 410.40400000000005 g/mol | RDKit | |
| 410.404 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 |
| 171.9 Ų | RDKit | |
| 185.49 Ų | chempirical lib | |
| LogP | 1.1971000000000003 | RDKit |
| 1.1971 | RDKit | |
| Molar Refractivity | 100.34010000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 410.18180258199993 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 410.40 g/mol. Edit any field — others recompute live.
