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Sofosbuvir
CAS: 1190307-88-0 | C22H29FN3O9P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1190307-88-0
Molecular Formula:
C22H29FN3O9P
Molecular Mass:
529.46 g/mol
Names and Synonyms:
Sofosbuvir
L-Alanine, N-[[P(S),2′R]-2′-deoxy-2′-fluoro-2′-methyl-P-phenyl-5′-uridylyl]-, 1-methylethyl ester
PSI 7977
Sofosbuvir
GS 7977
Sovaldi
Hepcinat
Resof
Hepcvir
Sovihep
Isopropyl (2S)-2-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyl-tetrahydrofuran-2-yl]methoxy-phenoxy-phosphoryl]amino]propionate
Identifiers:
SMILES:
CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(O)nc2=O)[C@](C)(F)[C@@H]1O)Oc1ccccc1
InChI:
InChI=1S/C22H29FN3O9P/c1-13(2)33-19(29)14(3)25-36(31,35-15-8-6-5-7-9-15)32-12-16-18(28)22(4,23)20(34-16)26-11-10-17(27)24-21(26)30/h5-11,13-14,16,18,20,28H,12H2,1-4H3,(H,25,31)(H,24,27,30)/t14-,16+,18+,20+,22+,36-/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 | 529.46 g/mol | CAS Common Chemistry |
| 529.4580000000002 g/mol | RDKit | |
| 529.1625443579999 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)C)C(NP(=O)(OC=1C=CC=CC1)OCC2OC(N3C=CC(=O)NC3=O)C(F)(C)C2O)C | CAS Common Chemistry |
| InChI | InChI=1S/C22H29FN3O9P/c1-13(2)33-19(29)14(3)25-36(31,35-15-8-6-5-7-9-15)32-12-16-18(28)22(4,23)20(34-16)26-11-10-17(27)24-21(26)30/h5-11,13-14,16,18,20,28H,12H2,1-4H3,(H,25,31)(H,24,27,30)/t14-,16+,18+,20+,22+,36-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=TTZHDVOVKQGIBA-IQWMDFIBSA-N | CAS Common Chemistry |
| Name | Sofosbuvir | CAS Common Chemistry |
| Heavy Atom Count | 36 | RDKit |
| Hydrogen Bond Acceptors | 11 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 158.43999999999997 Ų | RDKit |
| LogP | 2.0687999999999986 | RDKit |
| Molar Refractivity | 124.04580000000001 | RDKit |
