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Raltegravir

CAT: 0957-S2005-01Size: 5 mgDry Ice: YesHazardous: No
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CAT#:0957-S2005-01Size:5 mg
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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
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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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