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Molecule
Fosphenytoin Sodium
CAS: 92134-98-0 · C16H15N2Na2O6P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 92134-98-0
- Molecular Formula
- C16H15N2Na2O6P
- Molecular Mass
- 408.26 g/mol
Identifiers
CAS Registry Number
92134-98-0
SMILES
O=C1N(COP(=O)(O)O)C(O)=NC1(c1ccccc1)c1ccccc1.[Na].[Na]
InChI Key
CKBXTXIAQHEVAB-UHFFFAOYSA-N
InChI
InChI=1S/C16H15N2O6P.2Na/c19-14-16(12-7-3-1-4-8-12,13-9-5-2-6-10-13)17-15(20)18(14)11-24-25(21,22)23;;/h1-10H,11H2,(H,17,20)(H2,21,22,23);;
Names and Synonyms
- Fosphenytoin Sodium Synonym
- 2,4-Imidazolidinedione, 5,5-diphenyl-3-[(phosphonooxy)methyl]-, sodium salt (1:2) Synonym
- 2,4-Imidazolidinedione, 5,5-diphenyl-3-[(phosphonooxy)methyl]-, disodium salt Synonym
- ACC 9653 Synonym
- Fosphenytoin sodium Synonym
- ACC 9653-010 Synonym
- CI 982 Synonym
- Pro-Epanutin Synonym
- Cetebyx Synonym
- Fostoin Synonym
- Disodium (2,5-dioxo-4,4-diphenylimidazolidin-1-yl)methyl phosphate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 408.26 g/mol | CAS Common Chemistry |
| 408.2580000000001 g/mol | RDKit | |
| 408.258 g/mol | RDKit | |
| 410.274 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C1NC(C(=O)N1COP(=O)(O)O)(C=2C=CC=CC2)C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C16H15N2O6P.2Na/c19-14-16(12-7-3-1-4-8-12,13-9-5-2-6-10-13)17-15(20)18(14)11-24-25(21,22)23;;/h1-10H,11H2,(H,17,20)(H2,21,22,23);; | CAS Common Chemistry |
| InChI Key | InChIKey=CKBXTXIAQHEVAB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Fosphenytoin sodium | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 119.66000000000001 Ų | RDKit |
| 119.66 Ų | RDKit | |
| LogP | 0.9916 | RDKit |
| Molar Refractivity | 100.07790000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 408.0463113900001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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.
External Resources
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MW = 408.26 g/mol. Edit any field — others recompute live.
