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Raltegravir

CAT: 0957-S2005-02Size: 10 mm/ 1 mLDry Ice: YesHazardous: No
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CAT#:0957-S2005-02Size:10 mm/ 1 mL
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Description
Raltegravir is a potent integrase (IN) inhibitor for WT and S217Q PFV IN with IC50 of 90 nM and 40 nM in cell-free assays, respectively. It shows greater than 1000-fold selectivity for HIV-1 IN over several related Mg2+-dependent enzyme such as HCV polymerase, HIV reverse transcriptase, HIV RNaseH and human α-, β-, γ-polymerases.
CAS Number
518048-05-0
Synonyms
MK-0518
Target
Integrase
Activity
Microbiology
Molecular Formula
C20H21FN6O5
Storage Conditions
2 years -80 in solvent

Chemical Information

Raltegravir

Raltegravir is a pyrimidone that is pyrimidin-4(3H)-one in which the hydrogens at positions 2, 3, 5 and 6 are replaced by 2-[(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]propan-2-yl, methyl, hydroxy, and N-[(4-fluorophenyl)methyl]aminoacyl groups, respectively. It is an antiretroviral drug used for treatment of HIV infection. It has a role as an antiviral drug and a HIV-1 integrase inhibitor. It is a secondary carboxamide, a dicarboxylic acid amide, a pyrimidone, a hydroxypyrimidine, a 1,2,4-oxadiazole and a member of monofluorobenzenes.

CAS Number518048-05-0
PubChem CID54671008
IUPAC NameN-[2-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]propan-2-yl]-5-methyl-1,3,4-oxadiazole-2-carboxamide
Molecular FormulaC20H21FN6O5
Molecular Weight444.4
XLogP1.1
Topological Polar Surface Area150
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count6
Heavy Atom Count32
Formal Charge0
Complexity836
SMILES
CC1=NN=C(O1)C(=O)NC(C)(C)C2=NC(=C(C(=O)N2C)O)C(=O)NCC3=CC=C(C=C3)F
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)
InChIKey
CZFFBEXEKNGXKS-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Raltegravir
CAS: 518048-05-0
CID: 54671008
Formula: C20H21FN6O5
MW: 444.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight444.4
XLogP31.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count6
Exact Mass444.15574595
Monoisotopic Mass444.15574595
Topological Polar Surface Area150 Ų
Heavy Atom Count32
Formal Charge0
Complexity836
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
MBS3604805-01Raltegravir
RM-R122006-01Raltegravir Impurity A (Raltegravir Amine)

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