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Pharmaceutical impurity

Abacavir Carboxylate

Abacavir Carboxylate is listed in the pharmaceutical impurity collection under CAS 384380-52-3. Its represented structure has formula C14H16N6O2 and a calculated molecular weight of 300.32 g/mol.

2D chemical structure

N H 2 N N H N N O H O N ( R ) ( S )

Chemical identity

Catalog name
Abacavir Carboxylate
Common name
Abacavir Carboxylate
Chemical name
(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-ene-1-carboxylic acid
CAS
384380-52-3
SMILES
Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](C(=O)O)C3)c2n1
InChI
InChI=1S/C14H16N6O2/c15-14-18-11(17-8-2-3-8)10-12(19-14)20(6-16-10)9-4-1-7(5-9)13(21)22/h1,4,6-9H,2-3,5H2,(H,21,22)(H3,15,17,18,19)/t7-,9+/m1/s1
InChIKey
OCSMNHMMTKMVCP-APPZFPTMSA-N

Record ID: A2f37ca7cf339

Computed properties

C14H16N6O2 Molecular formula
300.322 g/molMolecular weight
300.1335 DaMonoisotopic exact mass
118.95 ŲTopological polar surface area
1.1846 Calculated LogP (Wildman–Crippen)
80.2999 cm³/molMolar refractivity (Wildman–Crippen)
6 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.

Molecular descriptor profile

Descriptor radar

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

Structural feature counts

0 2 4 6 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C H N O 0 4 8 12 16 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 weight300.32244.38
Calculated LogP (Wildman–Crippen)1.184628.17
Topological polar surface area118.9581.35
Hydrogen-bond acceptors675.83
Hydrogen-bond donors381.39
Rotatable bonds (strict)449.39

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC14H16N6O2dimensionless
Molecular weight300.322g/mol
Monoisotopic exact mass300.1335Da
Topological polar surface area118.95Ų
Calculated LogP (Wildman–Crippen)1.1846dimensionless
Molar refractivity (Wildman–Crippen)80.2999cm³/mol
Hydrogen-bond acceptors6count
Hydrogen-bond donors3count
Rotatable bonds (strict)4count
Heavy atoms22count
Heteroatoms8count
Rings4count
Aromatic rings2count
Aliphatic rings2count
Saturated rings1count
Aromatic heterocycles2count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles0count
Aliphatic carbocycles2count
Fraction of sp³ carbon atoms0.4286fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters2count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area125.6199Ų
Valence electrons114count
Radical electrons0count
Bertz complexity778.9762index
Balaban J1.7167index

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 Carboxylate

Qualification and safety assessment of Abacavir Carboxylate

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

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