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Raltegravir
CAS: 518048-05-0 | C20H21FN6O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
518048-05-0
Molecular Formula:
C20H21FN6O5
Molecular Mass:
444.42 g/mol
Names and Synonyms:
Raltegravir
4-Pyrimidinecarboxamide, N-[(4-fluorophenyl)methyl]-1,6-dihydro-5-hydroxy-1-methyl-2-[1-methyl-1-[[(5-methyl-1,3,4-oxadiazol-2-yl)carbonyl]amino]ethyl]-6-oxo-
N-[(4-Fluorophenyl)methyl]-1,6-dihydro-5-hydroxy-1-methyl-2-[1-methyl-1-[[(5-methyl-1,3,4-oxadiazol-2-yl)carbonyl]amino]ethyl]-6-oxo-4-pyrimidinecarboxamide
N-(4-Fluorobenzyl)-5-hydroxy-1-methyl-2-[1-methyl-1-[[(5-methyl-1,3,4-oxadiazol-2-yl)carbonyl]amino]ethyl]-6-oxo-1,6-dihydropyrimidine-4-carboxamide
Raltegravir
5-Hydroxy-2-[1-[[(5-Methyl-1,3,4-oxadiazol-2-yl)carbonyl]amino]-1-methylethyl]-N-(4-fluorobenzyl)-1-methyl-6-oxo-1,6-dihydropyrimidine-4-carboxamide
RAL
Identifiers:
SMILES:
Cc1nnc(C(=O)NC(C)(C)c2nc(C(O)=NCc3ccc(F)cc3)c(O)c(=O)n2C)o1
InChI:
InChI=1S/C20H21FN6O5/c1-10-25-26-17(32-10)16(30)24-20(2,3)19-23-13(14(28)18(31)27(19)4)15(29)22-9-11-5-7-12(21)8-6-11/h5-8,28H,9H2,1-4H3,(H,22,29)(H,24,30)
Key Properties
Melting Point
216 °C @ Solvent: Isopropanol
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 | 444.42 g/mol | CAS Common Chemistry |
| 444.4230000000002 g/mol | RDKit | |
| 444.155745992 g/mol | RDKit | |
| Canonical SMILES | O=C(NC(C1=NC(C(=O)NCC2=CC=C(F)C=C2)=C(O)C(=O)N1C)(C)C)C3=NN=C(O3)C | CAS Common Chemistry |
| InChI | InChI=1S/C20H21FN6O5/c1-10-25-26-17(32-10)16(30)24-20(2,3)19-23-13(14(28)18(31)27(19)4)15(29)22-9-11-5-7-12(21)8-6-11/h5-8,28H,9H2,1-4H3,(H,22,29)(H,24,30) | CAS Common Chemistry |
| InChI Key | InChIKey=CZFFBEXEKNGXKS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 216 °C @ Solvent: Isopropanol | CAS Common Chemistry |
| Name | Raltegravir | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 155.73000000000002 Ų | RDKit |
| LogP | 1.4863199999999994 | RDKit |
| Molar Refractivity | 109.93980000000003 | RDKit |
