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Molecule
L-Homoserine, O-[(Aminoiminomethyl)Amino]-, Sulfate (1:1)
CAS: 2219-31-0 · C5H14N4O7S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2219-31-0
- Molecular Formula
- C5H14N4O7S
- Molecular Mass
- 274.26 g/mol
Identifiers
CAS Registry Number
2219-31-0
SMILES
N=C(N)NOCC[C@H](N)C(=O)O.O=S(=O)(O)O
InChI Key
MVIPJKVMOKFIEV-DFWYDOINSA-N
InChI
InChI=1S/C5H12N4O3.H2O4S/c6-3(4(10)11)1-2-12-9-5(7)8;1-5(2,3)4/h3H,1-2,6H2,(H,10,11)(H4,7,8,9);(H2,1,2,3,4)/t3-;/m0./s1
Names and Synonyms
- L-Homoserine, O-[(Aminoiminomethyl)Amino]-, Sulfate (1:1) Systematic Name
- L-Homoserine, O-[(aminoiminomethyl)amino]-, sulfate (1:1) Synonym
- Butyric acid, 2-amino-4-(guanidinooxy)-, sulfate (1:1), L- Synonym
- Canavanine sulfate Synonym
- L-Canavanine sulfate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 274.26 g/mol | CAS Common Chemistry |
| 274.255 g/mol | RDKit | |
| 274.248 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C(N)CCONC(=N)N.O=S(=O)(O)O | CAS Common Chemistry |
| InChI | InChI=1S/C5H12N4O3.H2O4S/c6-3(4(10)11)1-2-12-9-5(7)8;1-5(2,3)4/h3H,1-2,6H2,(H,10,11)(H4,7,8,9);(H2,1,2,3,4)/t3-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=MVIPJKVMOKFIEV-DFWYDOINSA-N | CAS Common Chemistry |
| Name | L-Homoserine, O-[(aminoiminomethyl)amino]-, sulfate (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 7 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 209.04999999999995 Ų | RDKit |
| 209.05 Ų | RDKit | |
| 229.2 Ų | chempirical lib | |
| LogP | -2.449729999999998 | RDKit |
| -2.4497 | RDKit | |
| Molar Refractivity | 55.407399999999996 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 274.058319788 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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20
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| Shift (ppm) | DEPT | Assignment |
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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 = 274.26 g/mol. Edit any field — others recompute live.
