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Molecule
Islatravir
CAS: 865363-93-5 · C12H12FN5O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 865363-93-5
- Molecular Formula
- C12H12FN5O3
- Molecular Mass
- 293.26 g/mol
Identifiers
CAS Registry Number
865363-93-5
SMILES
C#C[C@]1(CO)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1O
InChI Key
IKKXOSBHLYMWAE-QRPMWFLTSA-N
InChI
InChI=1S/C12H12FN5O3/c1-2-12(4-19)6(20)3-7(21-12)18-5-15-8-9(14)16-11(13)17-10(8)18/h1,5-7,19-20H,3-4H2,(H2,14,16,17)/t6-,7+,12+/m0/s1
Names and Synonyms
- Islatravir Common Name
- Adenosine, 2′-deoxy-4′-C-ethynyl-2-fluoro- Synonym
- 2′-Deoxy-4′-C-ethynyl-2-fluoroadenosine Synonym
- 4′-Ethynyl-2-fluoro-2′-deoxyadenosine Synonym
- MK 8591 Synonym
- Islatravir Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 293.26 g/mol | CAS Common Chemistry |
| 293.258 g/mol | RDKit | |
| 294.266 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Islatravir | CAS Common Chemistry |
| Canonical SMILES | FC=1N=C(N)C=2N=CN(C2N1)C3OC(C#C)(CO)C(O)C3 | CAS Common Chemistry |
| InChI | InChI=1S/C12H12FN5O3/c1-2-12(4-19)6(20)3-7(21-12)18-5-15-8-9(14)16-11(13)17-10(8)18/h1,5-7,19-20H,3-4H2,(H2,14,16,17)/t6-,7+,12+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=IKKXOSBHLYMWAE-QRPMWFLTSA-N | CAS Common Chemistry |
| Melting Point | 220.0-221.4 °C (decomp) | CAS Common Chemistry |
| Name | 2′-Deoxy-4′-C-ethynyl-2-fluoroadenosine | CAS Common Chemistry |
| Islatravir | CAS Common Chemistry | |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| 7 | RDKit | |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 119.31 Ų | RDKit |
| 124.79 Ų | chempirical lib | |
| LogP | -0.8083000000000005 | RDKit |
| -0.8083 | RDKit | |
| Molar Refractivity | 69.08900000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4167 | RDKit |
| Exact Mass | 293.092417464 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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100
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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.
External Resources
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MW = 293.26 g/mol. Edit any field — others recompute live.
