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Pharmaceutical impurity

Dolutegravir Impurity 25

Dolutegravir Impurity 25 is listed in the pharmaceutical impurity collection under CAS 1246616-73-8. Its represented structure has formula C13H14N2O6 and a calculated molecular weight of 294.26 g/mol.

2D chemical structure

O N O O H O O H O N H ( R ) ( S )

Chemical identity

Catalog name
Dolutegravir Impurity 25
Common name
Dolutegravir Impurity 25
Chemical name
(4R,12aS)-7-hydroxy-4-methyl-6,8-dioxo-3,4,12,12a-tetrahydro-2H-pyrido[5,6]pyrazino[2,6-b][1,3]oxazine-9-carboxylic acid
CAS
1246616-73-8
SMILES
C[C@@H]1CCO[C@H]2Cn3cc(C(=O)O)c(=O)c(O)c3C(=O)N12
InChI
InChI=1S/C13H14N2O6/c1-6-2-3-21-8-5-14-4-7(13(19)20)10(16)11(17)9(14)12(18)15(6)8/h4,6,8,17H,2-3,5H2,1H3,(H,19,20)/t6-,8+/m1/s1
InChIKey
KVXRWTBFPVMIGC-SVRRBLITSA-N
Associated API
Dolutegravir

Record ID: A76b2bf179066

Computed properties

C13H14N2O6 Molecular formula
294.263 g/molMolecular weight
294.0852 DaMonoisotopic exact mass
109.07 ŲTopological polar surface area
-0.1572 Calculated LogP (Wildman–Crippen)
69.3146 cm³/molMolar refractivity (Wildman–Crippen)
5 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.

Molecular descriptor profile

Descriptor radar

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

Structural feature counts

0 2 4 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C H N O 0 3 6 9 12 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 weight294.26342.33
Calculated LogP (Wildman–Crippen)-0.157212.80
Topological polar surface area109.0776.95
Hydrogen-bond acceptors565.12
Hydrogen-bond donors264.87
Rotatable bonds (strict)112.12

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC13H14N2O6dimensionless
Molecular weight294.263g/mol
Monoisotopic exact mass294.0852Da
Topological polar surface area109.07Ų
Calculated LogP (Wildman–Crippen)-0.1572dimensionless
Molar refractivity (Wildman–Crippen)69.3146cm³/mol
Hydrogen-bond acceptors5count
Hydrogen-bond donors2count
Rotatable bonds (strict)1count
Heavy atoms21count
Heteroatoms8count
Rings3count
Aromatic rings1count
Aliphatic rings2count
Saturated rings1count
Aromatic heterocycles1count
Aliphatic heterocycles2count
Saturated heterocycles1count
Aromatic carbocycles0count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.4615fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters2count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area118.7153Ų
Valence electrons112count
Radical electrons0count
Bertz complexity694.6373index
Balaban J2.1802index

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 Dolutegravir Impurity 25

Qualification and safety assessment of Dolutegravir Impurity 25

Explore toxicological qualification of Dolutegravir Impurity 25 and ICH M7 mutagenic impurity assessment of Dolutegravir Impurity 25 for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Dolutegravir Impurity 25 and acceptable intake and limit justification for Dolutegravir Impurity 25. 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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