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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
Names and Synonyms:
Islatravir
Adenosine, 2′-deoxy-4′-C-ethynyl-2-fluoro-
2′-Deoxy-4′-C-ethynyl-2-fluoroadenosine
4′-Ethynyl-2-fluoro-2′-deoxyadenosine
MK 8591
Islatravir
Identifiers:
SMILES:
C#C[C@]1(CO)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1O
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
Key Properties
Melting Point
220.0-221.4 °C (decomp)
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
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 |
|---|
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 | 293.26 g/mol | CAS Common Chemistry |
| 293.258 g/mol | RDKit | |
| 293.092417464 g/mol | RDKit | |
| 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 |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 119.31 Ų | RDKit |
| LogP | -0.8083000000000005 | RDKit |
| Molar Refractivity | 69.08900000000001 | RDKit |
