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Fosamprenavir Calcium
CAS: 226700-81-8 | C25H36CaN3O9PS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
226700-81-8
Molecular Formula:
C25H36CaN3O9PS
Molecular Mass:
625.69 g/mol
Names and Synonyms:
Fosamprenavir Calcium
Carbamic acid, N-[(1S,2R)-3-[[(4-aminophenyl)sulfonyl](2-methylpropyl)amino]-1-(phenylmethyl)-2-(phosphonooxy)propyl]-, (3S)-tetrahydro-3-furanyl ester, calcium salt (1:1)
Carbamic acid, [(1S,2R)-3-[[(4-aminophenyl)sulfonyl](2-methylpropyl)amino]-1-(phenylmethyl)-2-(phosphonooxy)propyl]-, C-[(3S)-tetrahydro-3-furanyl] ester, calcium salt (1:1)
GW 433908G
Fosamprenavir calcium
Lexiva
Telzir
Identifiers:
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.[Ca]
InChI:
InChI=1S/C25H36N3O9PS.Ca/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
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 | 625.69 g/mol | CAS Common Chemistry |
| 625.6940000000002 g/mol | RDKit | |
| 625.1535783419998 g/mol | RDKit | |
| Canonical SMILES | [Ca].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.Ca/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=XOGQXKBFJZURRD-HQROKSDRSA-N | CAS Common Chemistry |
| Name | Fosamprenavir calcium | CAS Common Chemistry |
| Heavy Atom Count | 40 | 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 | 2.3434 | RDKit |
| Molar Refractivity | 151.4290999999998 | RDKit |
