Back to Search
Nicotinamide Mononucleotide
CAS: 1094-61-7 | C11H15N2O8P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1094-61-7
Molecular Formula:
C11H15N2O8P
Molecular Mass:
334.22 g/mol
Names and Synonyms:
Nicotinamide Mononucleotide
Pyridinium, 3-(aminocarbonyl)-1-(5-O-phosphono-β-D-ribofuranosyl)-, inner salt
Pyridinium, 3-carbamoyl-1-β-D-ribofuranosyl-, hydroxide, 5′-(dihydrogen phosphate), inner salt
Pyridinium, 3-(aminocarbonyl)-1-(5-O-phosphono-β-D-ribofuranosyl)-, hydroxide, inner salt
3-Carbamoyl-1-β-D-ribofuranosylpyridinium hydroxide, 5′-phosphate, inner salt
Nicotinamide mononucleotide
Nicotinamide ribonucleotide
NMN
Nicotinamide ribotide
β-NMN
Nicotinamide ribonucleoside 5′-phosphate
NMN (mononucleotide)
β-D-NMN
Identifiers:
SMILES:
N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c1
InChI:
InChI=1S/C11H15N2O8P/c12-10(16)6-2-1-3-13(4-6)11-9(15)8(14)7(21-11)5-20-22(17,18)19/h1-4,7-9,11,14-15H,5H2,(H3-,12,16,17,18,19)/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
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 | 334.22 g/mol | CAS Common Chemistry |
| 334.22099999999995 g/mol | RDKit | |
| 334.05660207 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Nicotinamide_mononucleotide | CAS Common Chemistry |
| Canonical SMILES | O=C(N)C1=CC=C[N+](=C1)C2OC(COP(=O)([O-])O)C(O)C2O | CAS Common Chemistry |
| InChI | InChI=1S/C11H15N2O8P/c12-10(16)6-2-1-3-13(4-6)11-9(15)8(14)7(21-11)5-20-22(17,18)19/h1-4,7-9,11,14-15H,5H2,(H3-,12,16,17,18,19)/t7-,8-,9-,11-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=DAYLJWODMCOQEW-TURQNECASA-N | CAS Common Chemistry |
| Name | Nicotinamide mononucleotide | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 167.24 Ų | RDKit |
| LogP | -2.046029999999999 | RDKit |
| Molar Refractivity | 67.79540000000003 | RDKit |
