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Molecule
Fosamprenavir
CAS: 226700-79-4 · C25H36N3O9PS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 226700-79-4
- Molecular Formula
- C25H36N3O9PS
- Molecular Mass
- 585.62 g/mol
Identifiers
CAS Registry Number
226700-79-4
SMILES
CC(C)CN(C[C@@H](OP(=O)(O)O)[C@H](Cc1ccccc1)N=C(O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1
InChI Key
MLBVMOWEQCZNCC-OEMFJLHTSA-N
InChI
InChI=1S/C25H36N3O9PS/c1-18(2)15-28(39(33,34)22-10-8-20(26)9-11-22)16-24(37-38(30,31)32)23(14-19-6-4-3-5-7-19)27-25(29)36-21-12-13-35-17-21/h3-11,18,21,23-24H,12-17,26H2,1-2H3,(H,27,29)(H2,30,31,32)/t21-,23-,24+/m0/s1
Names and Synonyms
- Fosamprenavir Common Name
- Carbamic acid, N-[(1S,2R)-3-[[(4-aminophenyl)sulfonyl](2-methylpropyl)amino]-1-(phenylmethyl)-2-(phosphonooxy)propyl]-, C-[(3S)-tetrahydro-3-furanyl] ester Synonym
- Carbamic acid, [(1S,2R)-3-[[(4-aminophenyl)sulfonyl](2-methylpropyl)amino]-1-(phenylmethyl)-2-(phosphonooxy)propyl]-, C-[(3S)-tetrahydro-3-furanyl] ester Synonym
- Fosamprenavir Synonym
- GW 433908 Synonym
- Amprenavir phosphate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 585.62 g/mol | CAS Common Chemistry |
| 585.6160000000002 g/mol | RDKit | |
| 585.616 g/mol | RDKit | |
| 585.609 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OC1COCC1)NC(CC=2C=CC=CC2)C(OP(=O)(O)O)CN(CC(C)C)S(=O)(=O)C3=CC=C(N)C=C3 | CAS Common Chemistry |
| InChI | InChI=1S/C25H36N3O9PS/c1-18(2)15-28(39(33,34)22-10-8-20(26)9-11-22)16-24(37-38(30,31)32)23(14-19-6-4-3-5-7-19)27-25(29)36-21-12-13-35-17-21/h3-11,18,21,23-24H,12-17,26H2,1-2H3,(H,27,29)(H2,30,31,32)/t21-,23-,24+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=MLBVMOWEQCZNCC-OEMFJLHTSA-N | CAS Common Chemistry |
| Name | Fosamprenavir | CAS Common Chemistry |
| Heavy Atom Count | 39 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 13 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 181.21 Ų | RDKit |
| LogP | 2.7241999999999997 | RDKit |
| 2.7242 | RDKit | |
| Molar Refractivity | 145.67509999999987 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.48 | RDKit |
| Exact Mass | 585.1909873619999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
20
0 ppm
| 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 = 585.62 g/mol. Edit any field — others recompute live.
