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Molecule
Fostamatinib
CAS: 901119-35-5 · C23H26FN6O9P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 901119-35-5
- Molecular Formula
- C23H26FN6O9P
- Molecular Mass
- 580.47 g/mol
Identifiers
CAS Registry Number
901119-35-5
SMILES
COc1cc(Nc2ncc(F)c(N=c3ccc4c([nH]3)N(COP(=O)(O)O)C(=O)C(C)(C)O4)n2)cc(OC)c1OC
InChI Key
GKDRMWXFWHEQQT-UHFFFAOYSA-N
InChI
InChI=1S/C23H26FN6O9P/c1-23(2)21(31)30(11-38-40(32,33)34)20-14(39-23)6-7-17(28-20)27-19-13(24)10-25-22(29-19)26-12-8-15(35-3)18(37-5)16(9-12)36-4/h6-10H,11H2,1-5H3,(H2,32,33,34)(H2,25,26,27,28,29)
Names and Synonyms
- Fostamatinib Common Name
- 2H-Pyrido[3,2-b]-1,4-oxazin-3(4H)-one, 6-[[5-fluoro-2-[(3,4,5-trimethoxyphenyl)amino]-4-pyrimidinyl]amino]-2,2-dimethyl-4-[(phosphonooxy)methyl]- Synonym
- 6-[[5-Fluoro-2-[(3,4,5-trimethoxyphenyl)amino]-4-pyrimidinyl]amino]-2,2-dimethyl-4-[(phosphonooxy)methyl]-2H-pyrido[3,2-b]-1,4-oxazin-3(4H)-one Synonym
- Fostamatinib Synonym
- R 788 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 580.47 g/mol | CAS Common Chemistry |
| 580.4660000000002 g/mol | RDKit | |
| 580.466 g/mol | RDKit | |
| Canonical SMILES | O=C1N(C2=NC(=CC=C2OC1(C)C)NC3=NC(=NC=C3F)NC4=CC(OC)=C(OC)C(OC)=C4)COP(=O)(O)O | CAS Common Chemistry |
| InChI | InChI=1S/C23H26FN6O9P/c1-23(2)21(31)30(11-38-40(32,33)34)20-14(39-23)6-7-17(28-20)27-19-13(24)10-25-22(29-19)26-12-8-15(35-3)18(37-5)16(9-12)36-4/h6-10H,11H2,1-5H3,(H2,32,33,34)(H2,25,26,27,28,29) | CAS Common Chemistry |
| InChI Key | InChIKey=GKDRMWXFWHEQQT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Fostamatinib | CAS Common Chemistry |
| Heavy Atom Count | 40 | RDKit |
| Hydrogen Bond Acceptors | 11 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 189.95 Ų | RDKit |
| 198.46 Ų | chempirical lib | |
| LogP | 2.5164 | RDKit |
| Molar Refractivity | 137.5754999999999 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3043 | RDKit |
| 0.3 | chempirical lib | |
| Exact Mass | 580.1482912619999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 = 580.47 g/mol. Edit any field — others recompute live.
