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Pharmaceutical impurity

Ticagrelor Sulfoxide (Mixture of Diastereomers)

Ticagrelor Sulfoxide (Mixture of Diastereomers) is listed in the pharmaceutical impurity collection under CAS 1644461-85-7. Its represented structure has formula C23H28F2N6O5S and a calculated molecular weight of 538.58 g/mol.

2D chemical structure

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

Chemical identity

Catalog name
Ticagrelor Sulfoxide (Mixture of Diastereomers)
Common name
Ticagrelor Sulfoxide (Mixture of Diastereomers)
Chemical name
(1S,2S,3R,5S)-3-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfinyltriazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol
CAS
1644461-85-7
SMILES
CCCS(=O)c1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](OCCO)[C@@H](O)[C@H]3O)c2n1
InChI
InChI=1S/C23H28F2N6O5S/c1-2-7-37(35)23-27-21(26-15-9-12(15)11-3-4-13(24)14(25)8-11)18-22(28-23)31(30-29-18)16-10-17(36-6-5-32)20(34)19(16)33/h3-4,8,12,15-17,19-20,32-34H,2,5-7,9-10H2,1H3,(H,26,27,28)/t12-,15+,16+,17-,19-,20+,37?/m0/s1
InChIKey
DXFXDCXSENDSIK-LJCGIFJESA-N

Record ID: Af1f8211ed0f9

Computed properties

C23H28F2N6O5S Molecular formula
538.577 g/molMolecular weight
538.181 DaMonoisotopic exact mass
155.51 ŲTopological polar surface area
1.0292 Calculated LogP (Wildman–Crippen)
128.3045 cm³/molMolar refractivity (Wildman–Crippen)
10 countHydrogen-bond acceptors
4 countHydrogen-bond donors

Descriptors are calculated from the displayed SMILES. Calculated LogP is not a measured partition coefficient or a pH-specific LogD. 1 potential atom stereocenters have unspecified configuration.

Molecular descriptor profile

Descriptor radar

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

Structural feature counts

0 3 6 9 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C F H N O S 0 6 12 18 24 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 weight538.57788.40
Calculated LogP (Wildman–Crippen)1.029225.73
Topological polar surface area155.5190.15
Hydrogen-bond acceptors1093.21
Hydrogen-bond donors489.70
Rotatable bonds (strict)1089.42

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC23H28F2N6O5Sdimensionless
Molecular weight538.577g/mol
Monoisotopic exact mass538.181Da
Topological polar surface area155.51Ų
Calculated LogP (Wildman–Crippen)1.0292dimensionless
Molar refractivity (Wildman–Crippen)128.3045cm³/mol
Hydrogen-bond acceptors10count
Hydrogen-bond donors4count
Rotatable bonds (strict)10count
Heavy atoms37count
Heteroatoms14count
Rings5count
Aromatic rings3count
Aliphatic rings2count
Saturated rings2count
Aromatic heterocycles2count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles1count
Aliphatic carbocycles2count
Fraction of sp³ carbon atoms0.5652fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters7count
Unspecified atom stereocenters1count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area212.8888Ų
Valence electrons200count
Radical electrons0count
Bertz complexity1,312.1125index
Balaban J1.4605index

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 Ticagrelor Sulfoxide (Mixture of Diastereomers)

Qualification and safety assessment of Ticagrelor Sulfoxide (Mixture of Diastereomers)

Explore toxicological qualification of Ticagrelor Sulfoxide (Mixture of Diastereomers) and ICH M7 mutagenic impurity assessment of Ticagrelor Sulfoxide (Mixture of Diastereomers) for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Ticagrelor Sulfoxide (Mixture of Diastereomers) and acceptable intake and limit justification for Ticagrelor Sulfoxide (Mixture of Diastereomers). 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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