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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
Names and Synonyms:
Amifostine
Ethanethiol, 2-[(3-aminopropyl)amino]-, 1-(dihydrogen phosphate)
Phosphorothioic acid, S-[2-[(3-aminopropyl)amino]ethyl] ester
Ethanethiol, 2-[(3-aminopropyl)amino]-, dihydrogen phosphate (ester)
WR 2721C
WR 2721
S-[N-(3-Aminopropyl)-2-aminoethyl] dihydrogen thiophosphate
Gammaphos
Aminopropylaminoethyl thiophosphate
S-[2-(3-Aminopropylamino)ethyl] phosphorothioate
S-[2-[(3-Aminopropyl)amino]ethyl] dihydrogen phosphorothioate
YM 08310
2-(3-Aminopropylamino)ethyl thiophosphate
Ethiofos
NSC 296961
Amifostine
Ethyol
S 8744
SAPEP
([2-[(3-Aminopropyl)amino]ethyl]sulfanyl)phosphonic acid
Identifiers:
SMILES:
NCCCNCCSP(=O)(O)O
InChI:
InChI=1S/C5H15N2O3PS/c6-2-1-3-7-4-5-12-11(8,9)10/h7H,1-6H2,(H2,8,9,10)
Key Properties
Melting Point
160-161 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 214.23 g/mol | CAS Common Chemistry |
| 214.22699999999998 g/mol | RDKit | |
| 214.05409996999998 g/mol | RDKit | |
| 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 |
| Melting Point | 160-161 °C | CAS Common Chemistry |
| Name | Amifostine | 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 |
| Molar Refractivity | 51.04320000000003 | RDKit |
