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Pharmaceutical impurity

Abacavir Related Compound C

Abacavir Related Compound C is listed in the pharmaceutical impurity collection under CAS 172015-79-1. Its represented structure has formula C11H13Cl2N5O and a calculated molecular weight of 302.17 g/mol.

2D chemical structure

H C l N H N N N H O C l N H ( R ) ( S )

Chemical identity

Catalog name
Abacavir Related Compound C
Common name
Abacavir Related Compound C
Chemical name
Not available
CAS
172015-79-1
SMILES
Cl.N=c1nc2c(ncn2[C@H]2C=C[C@@H](CO)C2)c(Cl)[nH]1
InChI
InChI=1S/C11H12ClN5O.ClH/c12-9-8-10(16-11(13)15-9)17(5-14-8)7-2-1-6(3-7)4-18;/h1-2,5-7,18H,3-4H2,(H2,13,15,16);1H/t6-,7+;/m1./s1
InChIKey
VZJFPECAPXUELG-HHQFNNIRSA-N
Associated API
abacavir | Abacavir

Record ID: A772bb2202141

Computed properties

C11H13Cl2N5O Molecular formula
302.165 g/molMolecular weight
301.0497 DaMonoisotopic exact mass
90.58 ŲTopological polar surface area
1.4236 Calculated LogP (Wildman–Crippen)
73.3612 cm³/molMolar refractivity (Wildman–Crippen)
4 countHydrogen-bond acceptors
3 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 2 4 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C Cl 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 weight302.16544.88
Calculated LogP (Wildman–Crippen)1.423632.24
Topological polar surface area90.5865.88
Hydrogen-bond acceptors450.68
Hydrogen-bond donors381.39
Rotatable bonds (strict)224.16

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC11H13Cl2N5Odimensionless
Molecular weight302.165g/mol
Monoisotopic exact mass301.0497Da
Topological polar surface area90.58Ų
Calculated LogP (Wildman–Crippen)1.4236dimensionless
Molar refractivity (Wildman–Crippen)73.3612cm³/mol
Hydrogen-bond acceptors4count
Hydrogen-bond donors3count
Rotatable bonds (strict)2count
Heavy atoms19count
Heteroatoms8count
Rings3count
Aromatic rings2count
Aliphatic rings1count
Saturated rings0count
Aromatic heterocycles2count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles0count
Aliphatic carbocycles1count
Fraction of sp³ carbon atoms0.3636fraction
Formal charge0e
Disconnected components2count
Isotopically specified atoms0count
Potential atom stereocenters2count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area119.6213Ų
Valence electrons102count
Radical electrons0count
Bertz complexity677.2656index
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 Abacavir Related Compound C

Qualification and safety assessment of Abacavir Related Compound C

Explore toxicological qualification of Abacavir Related Compound C and ICH M7 mutagenic impurity assessment of Abacavir Related Compound C for evaluation of this impurity in its pharmaceutical context.

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

Related Altox services and technical resources

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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