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Molecule
Tenofovir Disoproxil
CAS: 201341-05-1 · C19H30N5O10P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 201341-05-1
- Molecular Formula
- C19H30N5O10P
- Molecular Mass
- 519.45 g/mol
Identifiers
CAS Registry Number
201341-05-1
SMILES
CC(C)OC(=O)OCOP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)OCOC(=O)OC(C)C
InChI Key
JFVZFKDSXNQEJW-CQSZACIVSA-N
InChI
InChI=1S/C19H30N5O10P/c1-12(2)33-18(25)28-9-31-35(27,32-10-29-19(26)34-13(3)4)11-30-14(5)6-24-8-23-15-16(20)21-7-22-17(15)24/h7-8,12-14H,6,9-11H2,1-5H3,(H2,20,21,22)/t14-/m1/s1
Names and Synonyms
- Tenofovir Disoproxil Common Name
- 2,4,6,8-Tetraoxa-5-phosphanonanedioic acid, 5-[[2-(6-amino-9H-purin-9-yl)-1-methylethoxy]methyl]-, bis(1-methylethyl) ester, 5-oxide, (R)- Synonym
- 2,4,6,8-Tetraoxa-5-phosphanonanedioic acid, 5-[[(1R)-2-(6-amino-9H-purin-9-yl)-1-methylethoxy]methyl]-, 1,9-bis(1-methylethyl) ester, 5-oxide Synonym
- 2,4,6,8-Tetraoxa-5-phosphanonanedioic acid, 5-[[(1R)-2-(6-amino-9H-purin-9-yl)-1-methylethoxy]methyl]-, bis(1-methylethyl) ester, 5-oxide Synonym
- Bis-POC-PMPA Synonym
- Tenofovir disoproxil Synonym
- GS 4331 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 519.45 g/mol | CAS Common Chemistry |
| 519.4480000000002 g/mol | RDKit | |
| 519.448 g/mol | RDKit | |
| 520.456 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OCOP(=O)(OCOC(=O)OC(C)C)COC(C)CN1C=NC=2C(=NC=NC21)N)OC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C19H30N5O10P/c1-12(2)33-18(25)28-9-31-35(27,32-10-29-19(26)34-13(3)4)11-30-14(5)6-24-8-23-15-16(20)21-7-22-17(15)24/h7-8,12-14H,6,9-11H2,1-5H3,(H2,20,21,22)/t14-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=JFVZFKDSXNQEJW-CQSZACIVSA-N | CAS Common Chemistry |
| Name | Tenofovir disoproxil | CAS Common Chemistry |
| Heavy Atom Count | 35 | RDKit |
| Hydrogen Bond Acceptors | 15 | RDKit |
| 14 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 13 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 185.43999999999997 Ų | RDKit |
| 185.44 Ų | RDKit | |
| LogP | 3.0356000000000014 | RDKit |
| 3.0356 | RDKit | |
| Molar Refractivity | 120.06390000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6316 | RDKit |
| 0.68 | chempirical lib | |
| Exact Mass | 519.1730287900001 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 |
|---|
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 = 519.45 g/mol. Edit any field — others recompute live.
