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Molecule
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
Identifiers
CAS Registry Number
379270-37-8
SMILES
CC(C)OC(=O)[C@H](C)N[P@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)Oc1ccccc1
InChI Key
LDEKQSIMHVQZJK-CAQYMETFSA-N
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
Names and Synonyms
- Tenofovir Alafenamide Synonym
- L-Alanine, N-[(S)-[[(1R)-2-(6-amino-9H-purin-9-yl)-1-methylethoxy]methyl]phenoxyphosphinyl]-, 1-methylethyl ester Synonym
- GS 7340 Synonym
- Tenofovir alafenamide Synonym
- 4: PN: WO2016077321 SEQID: 4 claimed sequence Synonym
- Vemlidy Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 476.47 g/mol | CAS Common Chemistry |
| 476.47400000000016 g/mol | RDKit | |
| 476.474 g/mol | RDKit | |
| 477.482 g/mol | chempirical lib | |
| 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 |
| 9 | 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 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4286 | RDKit |
| Exact Mass | 476.19370465800006 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 476.47 g/mol. Edit any field — others recompute live.
