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API & reference standards

Bosentan-d4

Bosentan-d4 is listed in the API and reference-standard collection under CAS 1065472-77-6. Its represented structure has formula C27H29N5O6S and a calculated molecular weight of 555.65 g/mol.

2D chemical structure

2 H 2 H O H 2 H 2 H O N N N N N H S O O O O

Chemical identity

Catalog name
Bosentan-d4
Common name
Bosentan-d4
Chemical name
Not available
CAS
1065472-77-6
SMILES
[2H]C([2H])(O)C([2H])([2H])Oc1nc(-c2ncccn2)nc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1Oc1ccccc1OC
InChI
InChI=1S/C27H29N5O6S/c1-27(2,3)18-10-12-19(13-11-18)39(34,35)32-23-22(38-21-9-6-5-8-20(21)36-4)26(37-17-16-33)31-25(30-23)24-28-14-7-15-29-24/h5-15,33H,16-17H2,1-4H3,(H,30,31,32)/i16D2,17D2
InChIKey
GJPICJJJRGTNOD-RZOBCMOLSA-N
Associated API
Bosentan

Record ID: Ae4a629dc11e2

Computed properties

C27H29N5O6S Molecular formula
555.6494 g/molMolecular weight
555.209 DaMonoisotopic exact mass
145.65 ŲTopological polar surface area
4.2039 Calculated LogP (Wildman–Crippen)
144.6573 cm³/molMolar refractivity (Wildman–Crippen)
10 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. The structure contains 4 isotopically specified atoms.

Molecular descriptor profile

Descriptor radar

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

Structural feature counts

0 3 6 9 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C H N O S 0 8 16 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 weight555.649489.53
Calculated LogP (Wildman–Crippen)4.203981.06
Topological polar surface area145.6588.38
Hydrogen-bond acceptors1093.21
Hydrogen-bond donors264.87
Rotatable bonds (strict)1089.42

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC27H29N5O6Sdimensionless
Molecular weight555.6494g/mol
Monoisotopic exact mass555.209Da
Topological polar surface area145.65Ų
Calculated LogP (Wildman–Crippen)4.2039dimensionless
Molar refractivity (Wildman–Crippen)144.6573cm³/mol
Hydrogen-bond acceptors10count
Hydrogen-bond donors2count
Rotatable bonds (strict)10count
Heavy atoms39count
Heteroatoms12count
Rings4count
Aromatic rings4count
Aliphatic rings0count
Saturated rings0count
Aromatic heterocycles2count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles2count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.2593fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms4count
Potential atom stereocenters0count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area232.1013Ų
Valence electrons204count
Radical electrons0count
Bertz complexity1,698.1998index
Balaban J1.9333index

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 Bosentan-d4

PDE, HBEL and impurity assessment for Bosentan-d4

For a substance-specific assessment, request a PDE report for Bosentan-d4 or explore HBEL derivation for Bosentan-d4. These services address exposure limits using toxicological evidence and the intended use of the substance.

For pharmaceutical development, explore prediction of degradation products of Bosentan-d4 and qualification of impurities related to Bosentan-d4.

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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