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API & reference standards

6-Methylmercaptopurine Riboside-d3

6-Methylmercaptopurine Riboside-d3 is listed in the API and reference-standard collection. Its represented structure has formula C11H14N4O4S and a calculated molecular weight of 301.34 g/mol.

2D chemical structure

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

Chemical identity

Catalog name
6-Methylmercaptopurine Riboside-d3
Common name
6-Methylmercaptopurine Riboside-d3
Chemical name
Not available
CAS
Not available
SMILES
[2H]C([2H])([2H])Sc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChI
InChI=1S/C11H14N4O4S/c1-20-10-6-9(12-3-13-10)15(4-14-6)11-8(18)7(17)5(2-16)19-11/h3-5,7-8,11,16-18H,2H2,1H3/t5-,7-,8-,11-/m1/s1/i1D3
InChIKey
ZDRFDHHANOYUTE-YZLHILBGSA-N
Associated API
6-Methylmercaptopurine Riboside

Record ID: Ae3fbdb1adaff

Computed properties

C11H14N4O4S Molecular formula
301.3423 g/molMolecular weight
301.0924 DaMonoisotopic exact mass
113.52 ŲTopological polar surface area
-0.8403 Calculated LogP (Wildman–Crippen)
70.1134 cm³/molMolar refractivity (Wildman–Crippen)
8 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 structure contains 3 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 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C H N O S 0 3 6 9 12 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 weight301.342344.67
Calculated LogP (Wildman–Crippen)-0.84038.39
Topological polar surface area113.5279.10
Hydrogen-bond acceptors887.87
Hydrogen-bond donors381.39
Rotatable bonds (strict)337.08

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC11H14N4O4Sdimensionless
Molecular weight301.3423g/mol
Monoisotopic exact mass301.0924Da
Topological polar surface area113.52Ų
Calculated LogP (Wildman–Crippen)-0.8403dimensionless
Molar refractivity (Wildman–Crippen)70.1134cm³/mol
Hydrogen-bond acceptors8count
Hydrogen-bond donors3count
Rotatable bonds (strict)3count
Heavy atoms20count
Heteroatoms9count
Rings3count
Aromatic rings2count
Aliphatic rings1count
Saturated rings1count
Aromatic heterocycles2count
Aliphatic heterocycles1count
Saturated heterocycles1count
Aromatic carbocycles0count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.5455fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms3count
Potential atom stereocenters4count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area122.2092Ų
Valence electrons108count
Radical electrons0count
Bertz complexity712.1267index
Balaban J1.9915index

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 6-Methylmercaptopurine Riboside-d3

PDE, HBEL and impurity assessment for 6-Methylmercaptopurine Riboside-d3

For a substance-specific assessment, request a PDE report for 6-Methylmercaptopurine Riboside-d3 or explore HBEL derivation for 6-Methylmercaptopurine Riboside-d3. These services address exposure limits using toxicological evidence and the intended use of the substance.

For pharmaceutical development, explore prediction of degradation products of 6-Methylmercaptopurine Riboside-d3 and qualification of impurities related to 6-Methylmercaptopurine Riboside-d3.

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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