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Tenofovir Alafenamide
CAS: 379270-37-8 | C21H29N6O5P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
379270-37-8
Molecular Formula:
C21H29N6O5P
Molecular Mass:
476.47 g/mol
Names and Synonyms:
Tenofovir Alafenamide
L-Alanine, N-[(S)-[[(1R)-2-(6-amino-9H-purin-9-yl)-1-methylethoxy]methyl]phenoxyphosphinyl]-, 1-methylethyl ester
GS 7340
Tenofovir alafenamide
4: PN: WO2016077321 SEQID: 4 claimed sequence
Vemlidy
Identifiers:
SMILES:
CC(C)OC(=O)[C@H](C)N[P@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)Oc1ccccc1
InChI:
InChI=1S/C21H29N6O5P/c1-14(2)31-21(28)16(4)26-33(29,32-17-8-6-5-7-9-17)13-30-15(3)10-27-12-25-18-19(22)23-11-24-20(18)27/h5-9,11-12,14-16H,10,13H2,1-4H3,(H,26,29)(H2,22,23,24)/t15-,16+,33+/m1/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 | 476.47 g/mol | CAS Common Chemistry |
| 476.47400000000016 g/mol | RDKit | |
| 476.19370465800006 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)C)C(NP(=O)(OC=1C=CC=CC1)COC(C)CN2C=NC=3C(=NC=NC32)N)C | CAS Common Chemistry |
| InChI | InChI=1S/C21H29N6O5P/c1-14(2)31-21(28)16(4)26-33(29,32-17-8-6-5-7-9-17)13-30-15(3)10-27-12-25-18-19(22)23-11-24-20(18)27/h5-9,11-12,14-16H,10,13H2,1-4H3,(H,26,29)(H2,22,23,24)/t15-,16+,33+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=LDEKQSIMHVQZJK-CAQYMETFSA-N | CAS Common Chemistry |
| Name | Tenofovir alafenamide | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 143.48 Ų | RDKit |
| LogP | 2.9729 | RDKit |
| Molar Refractivity | 123.65160000000002 | RDKit |
