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Tenofovir Disoproxil
CAS: 201341-05-1 | C19H30N5O10P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
201341-05-1
Molecular Formula:
C19H30N5O10P
Molecular Mass:
519.45 g/mol
Names and Synonyms:
Tenofovir Disoproxil
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)-
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
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
Bis-POC-PMPA
Tenofovir disoproxil
GS 4331
Identifiers:
SMILES:
CC(C)OC(=O)OCOP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)OCOC(=O)OC(C)C
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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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 |
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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 | 519.45 g/mol | CAS Common Chemistry |
| 519.4480000000002 g/mol | RDKit | |
| 519.1730287900001 g/mol | RDKit | |
| 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 |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 13 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 185.43999999999997 Ų | RDKit |
| LogP | 3.0356000000000014 | RDKit |
| Molar Refractivity | 120.06390000000003 | RDKit |
