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Selenocystine
CAS: 29621-88-3 | C6H12N2O4Se2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
29621-88-3
Molecular Formula:
C6H12N2O4Se2
Molecular Mass:
334.09 g/mol
Names and Synonyms:
Selenocystine
L-Alanine, 3,3′-diselenobis-
Alanine, 3,3′-diselenodi-, L-
3,3′-Diselenobis[L-alanine]
L-Selenocystine
Selenocystine
Identifiers:
SMILES:
N[C@@H](C[Se][Se]C[C@H](N)C(=O)O)C(=O)O
InChI:
InChI=1S/C6H12N2O4Se2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1
Key Properties
Melting Point
222 °C (decomp)
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 | 334.09 g/mol | CAS Common Chemistry |
| 334.09200000000004 g/mol | RDKit | |
| 335.9127494639999 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Selenocystine | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C(N)C[Se][Se]CC(N)C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C6H12N2O4Se2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=JULROCUWKLNBSN-IMJSIDKUSA-N | CAS Common Chemistry |
| Melting Point | 222 °C (decomp) | CAS Common Chemistry |
| Name | L-Selenocystine | CAS Common Chemistry |
| Selenocystine | CAS Common Chemistry | |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 126.64 Ų | RDKit |
| LogP | -2.0298 | RDKit |
| Molar Refractivity | 52.3444 | RDKit |
