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Molecule
Tenofovir
CAS: 147127-20-6 · C9H14N5O4P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 147127-20-6
- Molecular Formula
- C9H14N5O4P
- Molecular Mass
- 287.22 g/mol
Identifiers
CAS Registry Number
147127-20-6
SMILES
C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)O
InChI Key
SGOIRFVFHAKUTI-ZCFIWIBFSA-N
InChI
InChI=1S/C9H14N5O4P/c1-6(18-5-19(15,16)17)2-14-4-13-7-8(10)11-3-12-9(7)14/h3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,17)/t6-/m1/s1
Names and Synonyms
- Tenofovir Common Name
- Phosphonic acid, [[(1R)-2-(6-amino-9H-purin-9-yl)-1-methylethoxy]methyl]- Synonym
- Phosphonic acid, P-[[(1R)-2-(6-amino-9H-purin-9-yl)-1-methylethoxy]methyl]- Synonym
- Phosphonic acid, [[2-(6-amino-9H-purin-9-yl)-1-methylethoxy]methyl]-, (R)- Synonym
- P-[[(1R)-2-(6-Amino-9H-purin-9-yl)-1-methylethoxy]methyl]phosphonic acid Synonym
- (R)-9-(2-Phosphonomethoxypropyl)adenine Synonym
- Tenofovir Synonym
- PMPA Synonym
- GS 1275 Synonym
- GS 1278 Synonym
- Tenefovir Synonym
- [(2R)-1-(6-Aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid Synonym
- ([[(2R)-1-(6-Amino-9H-purin-9-yl)propan-2-yl]oxy]methyl)phosphonic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 287.22 g/mol | CAS Common Chemistry |
| 287.21599999999995 g/mol | RDKit | |
| 287.216 g/mol | RDKit | |
| 288.224 g/mol | chempirical lib | |
| Canonical SMILES | O=P(O)(O)COC(C)CN1C=NC=2C(=NC=NC21)N | CAS Common Chemistry |
| InChI | InChI=1S/C9H14N5O4P/c1-6(18-5-19(15,16)17)2-14-4-13-7-8(10)11-3-12-9(7)14/h3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,17)/t6-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=SGOIRFVFHAKUTI-ZCFIWIBFSA-N | CAS Common Chemistry |
| Name | Tenofovir | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| 6 | RDKit | |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 136.38000000000002 Ų | RDKit |
| 136.38 Ų | RDKit | |
| LogP | -0.051200000000000134 | RDKit |
| -0.0512 | RDKit | |
| Molar Refractivity | 67.19350000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4444 | RDKit |
| Exact Mass | 287.078340558 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
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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.
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MW = 287.22 g/mol. Edit any field — others recompute live.
