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Dolutegravir
CAS: 1051375-16-6 | C20H19F2N3O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1051375-16-6
Molecular Formula:
C20H19F2N3O5
Molecular Mass:
419.38 g/mol
Names and Synonyms:
Dolutegravir
2H-Pyrido[1′,2′:4,5]pyrazino[2,1-b][1,3]oxazine-9-carboxamide, N-[(2,4-difluorophenyl)methyl]-3,4,6,8,12,12a-hexahydro-7-hydroxy-4-methyl-6,8-dioxo-, (4R,12aS)-
(4R,12aS)-N-[(2,4-Difluorophenyl)methyl]-3,4,6,8,12,12a-hexahydro-7-hydroxy-4-methyl-6,8-dioxo-2H-pyrido[1′,2′:4,5]pyrazino[2,1-b][1,3]oxazine-9-carboxamide
GSK 1349572
S/GSK1349572
Dolutegravir
Tivicay
Soltegravir
(4R,9aS)-5-Hydroxy-4-methyl-6,10-dioxo-3,4,6,9,9a,10-hexahydro-2H-1-oxa-4a,8a-diaza-anthracene-7-carboxylic acid 2,4-difluoro-benylamide
Identifiers:
SMILES:
C[C@@H]1CCO[C@H]2Cn3cc(C(O)=NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12
InChI:
InChI=1S/C20H19F2N3O5/c1-10-4-5-30-15-9-24-8-13(17(26)18(27)16(24)20(29)25(10)15)19(28)23-7-11-2-3-12(21)6-14(11)22/h2-3,6,8,10,15,27H,4-5,7,9H2,1H3,(H,23,28)/t10-,15+/m1/s1
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 | 419.38 g/mol | CAS Common Chemistry |
| 419.3840000000002 g/mol | RDKit | |
| 419.12927714799997 g/mol | RDKit | |
| Canonical SMILES | O=C(NCC1=CC=C(F)C=C1F)C2=CN3C(C(=O)N4C(OCCC4C)C3)=C(O)C2=O | CAS Common Chemistry |
| InChI | InChI=1S/C20H19F2N3O5/c1-10-4-5-30-15-9-24-8-13(17(26)18(27)16(24)20(29)25(10)15)19(28)23-7-11-2-3-12(21)6-14(11)22/h2-3,6,8,10,15,27H,4-5,7,9H2,1H3,(H,23,28)/t10-,15+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=RHWKPHLQXYSBKR-BMIGLBTASA-N | CAS Common Chemistry |
| Name | Dolutegravir | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 104.36 Ų | RDKit |
| LogP | 1.9276000000000004 | RDKit |
| Molar Refractivity | 101.58310000000004 | RDKit |
