Database / API & reference standards
API & reference standardsSitagliptin Phosphate Monohydrate
Sitagliptin Phosphate Monohydrate is listed in the API and reference-standard collection under CAS 654671-77-9. Its represented structure has formula C16H20F6N5O6P and a calculated molecular weight of 523.33 g/mol.
2D chemical structure
Chemical identity
- Catalog name
- Sitagliptin Phosphate Monohydrate
- Common name
- Sitagliptin Phosphate Monohydrate
- Chemical name
- (3R)-3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;phosphoric acid;hydrate
- CAS
- 654671-77-9
- SMILES
- N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F.O.O=P(O)(O)O
- InChI
- InChI=1S/C16H15F6N5O.H3O4P.H2O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22;1-5(2,3)4;/h4,6,9H,1-3,5,7,23H2;(H3,1,2,3,4);1H2/t9-;;/m1../s1
- InChIKey
- GQPYTJVDPQTBQC-KLQYNRQASA-N
- Associated API
- Sitagliptin Phosphate Monohydrate
Record ID: A6283df7c5415
Computed properties
C16H20F6N5O6P Molecular formula
523.327 g/molMolecular weight
523.1055 DaMonoisotopic exact mass
186.3 ŲTopological polar surface area
0.2632 Calculated LogP (Wildman–Crippen)
100.9301 cm³/molMolar refractivity (Wildman–Crippen)
5 countHydrogen-bond acceptors
4 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 3 disconnected components. Calculations retain all represented components.
Molecular descriptor profile
Structural feature counts
Element composition
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
| Descriptor | Value | Percentile |
|---|---|---|
| Molecular weight | 523.327 | 87.25 |
| Calculated LogP (Wildman–Crippen) | 0.2632 | 16.34 |
| Topological polar surface area | 186.3 | 93.99 |
| Hydrogen-bond acceptors | 5 | 65.12 |
| Hydrogen-bond donors | 4 | 89.70 |
| Rotatable bonds (strict) | 4 | 49.39 |
Complete molecular descriptors
| Property | Calculated value | Unit / type |
|---|---|---|
| Molecular formula | C16H20F6N5O6P | dimensionless |
| Molecular weight | 523.327 | g/mol |
| Monoisotopic exact mass | 523.1055 | Da |
| Topological polar surface area | 186.3 | Ų |
| Calculated LogP (Wildman–Crippen) | 0.2632 | dimensionless |
| Molar refractivity (Wildman–Crippen) | 100.9301 | cm³/mol |
| Hydrogen-bond acceptors | 5 | count |
| Hydrogen-bond donors | 4 | count |
| Rotatable bonds (strict) | 4 | count |
| Heavy atoms | 34 | count |
| Heteroatoms | 18 | count |
| Rings | 3 | count |
| Aromatic rings | 2 | count |
| Aliphatic rings | 1 | count |
| Saturated rings | 0 | count |
| Aromatic heterocycles | 1 | count |
| Aliphatic heterocycles | 1 | count |
| Saturated heterocycles | 0 | count |
| Aromatic carbocycles | 1 | count |
| Aliphatic carbocycles | 0 | count |
| Fraction of sp³ carbon atoms | 0.4375 | fraction |
| Formal charge | 0 | e |
| Disconnected components | 3 | count |
| Isotopically specified atoms | 0 | count |
| Potential atom stereocenters | 1 | count |
| Unspecified atom stereocenters | 0 | count |
| Spiro atoms | 0 | count |
| Bridgehead atoms | 0 | count |
| Labute approximate surface area | 186.9024 | Ų |
| Valence electrons | 192 | count |
| Radical electrons | 0 | count |
| Bertz complexity | 1,053.4697 | index |
| Balaban J | 0 | index |
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 Sitagliptin Phosphate Monohydrate
PDE, HBEL and impurity assessment for Sitagliptin Phosphate Monohydrate
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For pharmaceutical development, explore prediction of degradation products of Sitagliptin Phosphate Monohydrate and qualification of impurities related to Sitagliptin Phosphate Monohydrate.
Related Altox services and technical resources
- PDE calculation
- PDE report
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- PDE derivation
- Permitted daily exposure
- HBEL value
- ADE value
- Prediction of degradation products and degradation pathways
- Ames prediction and ICH M7 assessment
- Genotoxic impurity assessment
- Mutagenic impurity assessment
- QSAR mutagenicity
- Non-mutagenic impurities assessment
- Qualification of impurities and degradation products
- Read-across
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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