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Pharmaceutical impurity

Emtricitabine Impurity 15

Emtricitabine Impurity 15 is listed in the pharmaceutical impurity collection under CAS 764659-72-5. Its represented structure has formula C18H26FN3O4S and a calculated molecular weight of 399.49 g/mol.

2D chemical structure

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

Chemical identity

Catalog name
Emtricitabine Impurity 15
Common name
Emtricitabine Impurity 15
Chemical name
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolane-2-carboxylate
CAS
764659-72-5
SMILES
CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)[C@@H]1O[C@H](n2cc(F)c(N)nc2=O)CS1
InChI
InChI=1S/C18H26FN3O4S/c1-9(2)11-5-4-10(3)6-13(11)25-16(23)17-26-14(8-27-17)22-7-12(19)15(20)21-18(22)24/h7,9-11,13-14,17H,4-6,8H2,1-3H3,(H2,20,21,24)/t10-,11+,13-,14+,17-/m1/s1
InChIKey
AUTCQXVTOIJYOT-KKVJTYSWSA-N
Associated API
Emtricitabine

Record ID: A071ec6589f69

Computed properties

C18H26FN3O4S Molecular formula
399.488 g/molMolecular weight
399.1628 DaMonoisotopic exact mass
96.44 ŲTopological polar surface area
2.5567 Calculated LogP (Wildman–Crippen)
100.4584 cm³/molMolar refractivity (Wildman–Crippen)
7 countHydrogen-bond acceptors
1 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 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 weight399.48869.42
Calculated LogP (Wildman–Crippen)2.556753.22
Topological polar surface area96.4470.06
Hydrogen-bond acceptors783.12
Hydrogen-bond donors138.08
Rotatable bonds (strict)449.39

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC18H26FN3O4Sdimensionless
Molecular weight399.488g/mol
Monoisotopic exact mass399.1628Da
Topological polar surface area96.44Ų
Calculated LogP (Wildman–Crippen)2.5567dimensionless
Molar refractivity (Wildman–Crippen)100.4584cm³/mol
Hydrogen-bond acceptors7count
Hydrogen-bond donors1count
Rotatable bonds (strict)4count
Heavy atoms27count
Heteroatoms9count
Rings3count
Aromatic rings1count
Aliphatic rings2count
Saturated rings2count
Aromatic heterocycles1count
Aliphatic heterocycles1count
Saturated heterocycles1count
Aromatic carbocycles0count
Aliphatic carbocycles1count
Fraction of sp³ carbon atoms0.7222fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters5count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area161.3569Ų
Valence electrons150count
Radical electrons0count
Bertz complexity756.6126index
Balaban J1.6517index

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 Emtricitabine Impurity 15

Qualification and safety assessment of Emtricitabine Impurity 15

Explore toxicological qualification of Emtricitabine Impurity 15 and ICH M7 mutagenic impurity assessment of Emtricitabine Impurity 15 for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Emtricitabine Impurity 15 and acceptable intake and limit justification for Emtricitabine Impurity 15. 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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