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Pyridinium, 3-(Aminocarbonyl)-1-Β-D-Ribofuranosyl-, Chloride (1:1)
CAS: 23111-00-4 | C11H15ClN2O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
23111-00-4
Molecular Formula:
C11H15ClN2O5
Molecular Mass:
290.70 g/mol
Names and Synonyms:
Pyridinium, 3-(Aminocarbonyl)-1-Β-D-Ribofuranosyl-, Chloride (1:1)
Pyridinium, 3-(aminocarbonyl)-1-β-D-ribofuranosyl-, chloride (1:1)
Pyridinium, 3-carbamoyl-1-β-D-ribofuranosyl-, chloride
Pyridinium, 3-(aminocarbonyl)-1-β-D-ribofuranosyl-, chloride
Nicotinamide riboside chloride
N-Ribosylnicotinamide chloride
Identifiers:
SMILES:
Cl.N=C([O-])c1ccc[n+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1
InChI:
InChI=1S/C11H14N2O5.ClH/c12-10(17)6-2-1-3-13(4-6)11-9(16)8(15)7(5-14)18-11;/h1-4,7-9,11,14-16H,5H2,(H-,12,17);1H/t7-,8-,9-,11-;/m1./s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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20
0 ppm
| 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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 290.70 g/mol | CAS Common Chemistry |
| 290.70300000000003 g/mol | RDKit | |
| 290.06694926 g/mol | RDKit | |
| Canonical SMILES | [Cl-].O=C(N)C1=CC=C[N+](=C1)C2OC(CO)C(O)C2O | CAS Common Chemistry |
| InChI | InChI=1S/C11H14N2O5.ClH/c12-10(17)6-2-1-3-13(4-6)11-9(16)8(15)7(5-14)18-11;/h1-4,7-9,11,14-16H,5H2,(H-,12,17);1H/t7-,8-,9-,11-;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=YABIFCKURFRPPO-IVOJBTPCSA-N | CAS Common Chemistry |
| Name | Pyridinium, 3-(aminocarbonyl)-1-β-D-ribofuranosyl-, chloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 120.71000000000001 Ų | RDKit |
| LogP | -2.3069299999999995 | RDKit |
| Molar Refractivity | 63.72310000000004 | RDKit |
