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D-Glucose, 2-Amino-2-Deoxy-, Sulfate (2:1)
CAS: 14999-43-0 | C6H15NO9S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
14999-43-0
Molecular Formula:
C6H15NO9S
Molecular Mass:
277.25 g/mol
Names and Synonyms:
D-Glucose, 2-Amino-2-Deoxy-, Sulfate (2:1)
D-Glucose, 2-amino-2-deoxy-, sulfate (2:1)
D-Glucose, 2-amino-2-deoxy-, sulfate (2:1) (salt)
Tiocondramina
D-Glucosamine sulfate
Identifiers:
SMILES:
N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO.O=S(=O)(O)O
InChI:
InChI=1S/C6H13NO5.H2O4S/c7-3(1-8)5(11)6(12)4(10)2-9;1-5(2,3)4/h1,3-6,9-12H,2,7H2;(H2,1,2,3,4)/t3-,4+,5+,6+;/m0./s1
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 | 277.25 g/mol | CAS Common Chemistry |
| 277.251 g/mol | RDKit | |
| 277.04675206 g/mol | RDKit | |
| 277.244 g/mol | chempirical lib | |
| Canonical SMILES | O=CC(N)C(O)C(O)C(O)CO.O=S(=O)(O)O | CAS Common Chemistry |
| InChI | InChI=1S/C6H13NO5.H2O4S/c7-3(1-8)5(11)6(12)4(10)2-9;1-5(2,3)4/h1,3-6,9-12H,2,7H2;(H2,1,2,3,4)/t3-,4+,5+,6+;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=FGNPLIQZJCYWLE-BTVCFUMJSA-N | CAS Common Chemistry |
| Name | D-Glucose, 2-amino-2-deoxy-, sulfate (2:1) | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| 10 | chempirical lib | |
| Hydrogen Bond Donors | 7 | RDKit |
| 8 | chempirical lib | |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 198.60999999999999 Ų | RDKit |
| 198.61 Ų | RDKit | |
| 230.61 Ų | chempirical lib | |
| LogP | -4.065199999999996 | RDKit |
| -4.0652 | RDKit | |
| 0.17 | chempirical lib | |
| Molar Refractivity | 53.32300000000002 | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib |
Related Molecules
Other compounds with formula C6H15NO9S
