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Pharmaceutical impurity

Raltegravir for peak identification

Raltegravir for peak identification is listed in the pharmaceutical impurity collection under CAS 871038-72-1. Its represented structure has formula C20H20FKN6O5 and a calculated molecular weight of 482.51 g/mol.

2D chemical structure

N N O H N N O N H F O - O N O K +

Chemical identity

Catalog name
Raltegravir for peak identification
Common name
Raltegravir for peak identification
Chemical name
potassium;4-[(4-fluorophenyl)methylcarbamoyl]-1-methyl-2-[2-[(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]propan-2-yl]-6-oxopyrimidin-5-olate
CAS
871038-72-1
SMILES
Cc1nnc(C(=O)NC(C)(C)c2nc(C(=O)NCc3ccc(F)cc3)c([O-])c(=O)n2C)o1.[K+]
InChI
InChI=1S/C20H21FN6O5.K/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);/q;+1/p-1
InChIKey
IFUKBHBISRAZTF-UHFFFAOYSA-M
Associated API
raltegravir

Record ID: A24a0a765fe3a

Computed properties

C20H20FKN6O5 Molecular formula
482.513 g/molMolecular weight
482.1116 DaMonoisotopic exact mass
155.07 ŲTopological polar surface area
-2.7165 Calculated LogP (Wildman–Crippen)
106.0214 cm³/molMolar refractivity (Wildman–Crippen)
8 countHydrogen-bond acceptors
2 countHydrogen-bond donors

Descriptors are calculated from the displayed SMILES. Calculated LogP is not a measured partition coefficient or a pH-specific LogD. The SMILES contains 2 disconnected components. Calculations retain all represented components.

Molecular descriptor profile

Descriptor radar

Mol. weight LogP TPSA HBA HBD Rotatable 25 50 75 100

Structural feature counts

0 3 6 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C F H K N O 0 5 10 15 20 Number of atoms

Radar scale: 0–100 percentile within 25,771 distinct represented structures in this release, using the midpoint rank for ties. Larger values indicate a higher descriptor rank, not greater safety or toxicity. Element counts include hydrogen and combine isotopes under each element.

Radar values and percentile reference
DescriptorValuePercentile
Molecular weight482.51383.27
Calculated LogP (Wildman–Crippen)-2.71653.02
Topological polar surface area155.0790.09
Hydrogen-bond acceptors887.87
Hydrogen-bond donors264.87
Rotatable bonds (strict)669.73

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC20H20FKN6O5dimensionless
Molecular weight482.513g/mol
Monoisotopic exact mass482.1116Da
Topological polar surface area155.07Ų
Calculated LogP (Wildman–Crippen)-2.7165dimensionless
Molar refractivity (Wildman–Crippen)106.0214cm³/mol
Hydrogen-bond acceptors8count
Hydrogen-bond donors2count
Rotatable bonds (strict)6count
Heavy atoms33count
Heteroatoms13count
Rings3count
Aromatic rings3count
Aliphatic rings0count
Saturated rings0count
Aromatic heterocycles2count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles1count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.3fraction
Formal charge0e
Disconnected components2count
Isotopically specified atoms0count
Potential atom stereocenters0count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area229.7831Ų
Valence electrons168count
Radical electrons0count
Bertz complexity1,238.7326index
Balaban J0index

Ring categories overlap and should not be summed. No toxicity result, PDE, HBEL or acceptable intake is inferred from these descriptors.

Toxicological services and resources for Raltegravir for peak identification

Qualification and safety assessment of Raltegravir for peak identification

Explore toxicological qualification of Raltegravir for peak identification and ICH M7 mutagenic impurity assessment of Raltegravir for peak identification for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Raltegravir for peak identification and acceptable intake and limit justification for Raltegravir for peak identification. The relevant approach depends on the available evidence, exposure and duration of use.

Related Altox services and technical resources

Other catalogue designations with the same represented structure

These are separate catalogue entries; shared structure does not establish interchangeable pharmacopoeial designations.

Identity sources and calculation method

Identifiers originate from the source catalogues and available public identity records. InChI and InChIKey on this page are generated from the displayed SMILES. RDKit validation checks the molecular representation; it does not independently verify every catalogue assignment.

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