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Molecule
Sitagliptin Phosphate Monohydrate
CAS: 654671-77-9 · C16H20F6N5O6P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 654671-77-9
- Molecular Formula
- C16H20F6N5O6P
- Molecular Mass
- 523.33 g/mol
Identifiers
CAS Registry Number
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 Key
GQPYTJVDPQTBQC-KLQYNRQASA-N
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
Names and Synonyms
- Sitagliptin Phosphate Monohydrate Synonym
- 1-Butanone, 3-amino-1-[5,6-dihydro-3-(trifluoromethyl)-1,2,4-triazolo[4,3-a]pyrazin-7(8H)-yl]-4-(2,4,5-trifluorophenyl)-, (3R)-, phosphate, hydrate (1:1:1) Synonym
- 1,2,4-Triazolo[4,3-a]pyrazine, 7-[(3R)-3-amino-1-oxo-4-(2,4,5-trifluorophenyl)butyl]-5,6,7,8-tetrahydro-3-(trifluoromethyl)-, phosphate (1:1), monohydrate Synonym
- (2R)-4-Oxo-4-[3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-1-(2,4,5-trifluorophenyl)butan-2-amine dihydrogen phosphate monohydrate Synonym
- Sitagliptin phosphate monohydrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 523.33 g/mol | CAS Common Chemistry |
| 523.3270000000002 g/mol | RDKit | |
| 523.327 g/mol | RDKit | |
| 524.335 g/mol | chempirical lib | |
| Canonical SMILES | O=C(N1CC2=NN=C(N2CC1)C(F)(F)F)CC(N)CC3=CC(F)=C(F)C=C3F.O=P(O)(O)O.O | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=GQPYTJVDPQTBQC-KLQYNRQASA-N | CAS Common Chemistry |
| Name | Sitagliptin phosphate monohydrate | CAS Common Chemistry |
| Heavy Atom Count | 34 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| 5 | RDKit | |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 186.29999999999998 Ų | RDKit |
| 186.3 Ų | RDKit | |
| 183.4 Ų | chempirical lib | |
| LogP | 0.2631999999999995 | RDKit |
| 0.2632 | RDKit | |
| Molar Refractivity | 100.93010000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4375 | RDKit |
| Exact Mass | 523.1055393099999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 523.33 g/mol. Edit any field — others recompute live.
