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Database / Pharmaceutical impurity

Pharmaceutical impurity

Thymine

Thymine is listed in the pharmaceutical impurity collection under CAS 65-71-4. Its represented structure has formula C5H6N2O2 and a calculated molecular weight of 126.11 g/mol.

2D chemical structure

N H O N H O

Chemical identity

Catalog name
Thymine
Common name
Thymine
Chemical name
5-methyl-1H-pyrimidine-2,4-dione
CAS
65-71-4
SMILES
Cc1c[nH]c(=O)[nH]c1=O
InChI
InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)
InChIKey
RWQNBRDOKXIBIV-UHFFFAOYSA-N

Record ID: A0d31f1c8d960

Computed properties

C5H6N2O2 Molecular formula
126.115 g/molMolecular weight
126.0429 DaMonoisotopic exact mass
65.72 ŲTopological polar surface area
-0.6284 Calculated LogP (Wildman–Crippen)
32.4204 cm³/molMolar refractivity (Wildman–Crippen)
2 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 1 2 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C H N O 0 2 4 6 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 weight126.1152.59
Calculated LogP (Wildman–Crippen)-0.62849.49
Topological polar surface area65.7245.98
Hydrogen-bond acceptors215.92
Hydrogen-bond donors264.87
Rotatable bonds (strict)03.45

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC5H6N2O2dimensionless
Molecular weight126.115g/mol
Monoisotopic exact mass126.0429Da
Topological polar surface area65.72Ų
Calculated LogP (Wildman–Crippen)-0.6284dimensionless
Molar refractivity (Wildman–Crippen)32.4204cm³/mol
Hydrogen-bond acceptors2count
Hydrogen-bond donors2count
Rotatable bonds (strict)0count
Heavy atoms9count
Heteroatoms4count
Rings1count
Aromatic rings1count
Aliphatic rings0count
Saturated rings0count
Aromatic heterocycles1count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles0count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.2fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters0count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area50.5587Ų
Valence electrons48count
Radical electrons0count
Bertz complexity309.2243index
Balaban J3.5239index

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 Thymine

Qualification and safety assessment of Thymine

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

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

Discuss an assessment for Thymine

Explore Altox services and software through the Altox Pharma-Hub.