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Molecule
Amifostine
CAS: 20537-88-6 · C5H15N2O3PS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 20537-88-6
- Molecular Formula
- C5H15N2O3PS
- Molecular Mass
- 214.23 g/mol
Identifiers
CAS Registry Number
20537-88-6
SMILES
NCCCNCCSP(=O)(O)O
InChI Key
JKOQGQFVAUAYPM-UHFFFAOYSA-N
InChI
InChI=1S/C5H15N2O3PS/c6-2-1-3-7-4-5-12-11(8,9)10/h7H,1-6H2,(H2,8,9,10)
Names and Synonyms
- Amifostine Synonym
- Ethanethiol, 2-[(3-aminopropyl)amino]-, 1-(dihydrogen phosphate) Synonym
- Phosphorothioic acid, S-[2-[(3-aminopropyl)amino]ethyl] ester Synonym
- Ethanethiol, 2-[(3-aminopropyl)amino]-, dihydrogen phosphate (ester) Synonym
- WR 2721C Synonym
- WR 2721 Synonym
- S-[N-(3-Aminopropyl)-2-aminoethyl] dihydrogen thiophosphate Synonym
- Gammaphos Synonym
- Aminopropylaminoethyl thiophosphate Synonym
- S-[2-(3-Aminopropylamino)ethyl] phosphorothioate Synonym
- S-[2-[(3-Aminopropyl)amino]ethyl] dihydrogen phosphorothioate Synonym
- YM 08310 Synonym
- 2-(3-Aminopropylamino)ethyl thiophosphate Synonym
- Ethiofos Synonym
- NSC 296961 Synonym
- Amifostine Synonym
- Ethyol Synonym
- S 8744 Synonym
- SAPEP Synonym
- ([2-[(3-Aminopropyl)amino]ethyl]sulfanyl)phosphonic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Melting Point | 160-161 °C | CAS Common Chemistry |
| Name | Amifostine | CAS Common Chemistry |
| Molecular Mass | 214.23 g/mol | CAS Common Chemistry |
| 214.22699999999998 g/mol | RDKit | |
| 214.227 g/mol | RDKit | |
| 214.22 g/mol | chempirical lib | |
| Canonical SMILES | O=P(O)(O)SCCNCCCN | CAS Common Chemistry |
| InChI | InChI=1S/C5H15N2O3PS/c6-2-1-3-7-4-5-12-11(8,9)10/h7H,1-6H2,(H2,8,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=JKOQGQFVAUAYPM-UHFFFAOYSA-N | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 95.58 Ų | RDKit |
| LogP | -0.2492999999999997 | RDKit |
| -0.2493 | RDKit | |
| Molar Refractivity | 51.04320000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 214.05409996999998 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
160
140
120
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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.
External Resources
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MW = 214.23 g/mol. Edit any field — others recompute live.
