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Pharmaceutical impurity

Isavuconazonium sulfate

Isavuconazonium sulfate is listed in the pharmaceutical impurity collection under CAS 946075-13-4. Its represented structure has formula C35H36F2N8O9S2 and a calculated molecular weight of 814.85 g/mol.

2D chemical structure

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

Chemical identity

Catalog name
Isavuconazonium sulfate
Common name
Isavuconazonium sulfate
Chemical name
[2-[1-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;hydrogen sulfate
CAS
946075-13-4
SMILES
CNCC(=O)OCc1cccnc1N(C)C(=O)OC(C)[n+]1cnn(C[C@](O)(c2cc(F)ccc2F)[C@@H](C)c2nc(-c3ccc(C#N)cc3)cs2)c1.O=S(=O)([O-])O
InChI
InChI=1S/C35H35F2N8O5S.H2O4S/c1-22(33-42-30(18-51-33)25-9-7-24(15-38)8-10-25)35(48,28-14-27(36)11-12-29(28)37)19-45-21-44(20-41-45)23(2)50-34(47)43(4)32-26(6-5-13-40-32)17-49-31(46)16-39-3;1-5(2,3)4/h5-14,18,20-23,39,48H,16-17,19H2,1-4H3;(H2,1,2,3,4)/q+1;/p-1/t22-,23?,35+;/m0./s1
InChIKey
LWXUIUUOMSMZKJ-KLFWAVJMSA-M

Record ID: A4d6c38e015cd

Computed properties

C35H36F2N8O9S2 Molecular formula
814.85 g/molMolecular weight
814.2015 DaMonoisotopic exact mass
236.8 ŲTopological polar surface area
3.5892 Calculated LogP (Wildman–Crippen)
193.2375 cm³/molMolar refractivity (Wildman–Crippen)
14 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. 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 4 8 12 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C F H N O S 0 8 16 24 32 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 weight814.8597.09
Calculated LogP (Wildman–Crippen)3.589272.23
Topological polar surface area236.897.33
Hydrogen-bond acceptors1497.42
Hydrogen-bond donors381.39
Rotatable bonds (strict)1394.96

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC35H36F2N8O9S2dimensionless
Molecular weight814.85g/mol
Monoisotopic exact mass814.2015Da
Topological polar surface area236.8Ų
Calculated LogP (Wildman–Crippen)3.5892dimensionless
Molar refractivity (Wildman–Crippen)193.2375cm³/mol
Hydrogen-bond acceptors14count
Hydrogen-bond donors3count
Rotatable bonds (strict)13count
Heavy atoms56count
Heteroatoms21count
Rings5count
Aromatic rings5count
Aliphatic rings0count
Saturated rings0count
Aromatic heterocycles3count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles2count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.2857fraction
Formal charge0e
Disconnected components2count
Isotopically specified atoms0count
Potential atom stereocenters3count
Unspecified atom stereocenters1count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area323.536Ų
Valence electrons296count
Radical electrons0count
Bertz complexity2,294.0306index
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 Isavuconazonium sulfate

Qualification and safety assessment of Isavuconazonium sulfate

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

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