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Molecule
Nicotinamide Mononucleotide
CAS: 1094-61-7 · C11H15N2O8P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1094-61-7
- Molecular Formula
- C11H15N2O8P
- Molecular Mass
- 334.22 g/mol
Identifiers
CAS Registry Number
1094-61-7
SMILES
N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c1
InChI Key
DAYLJWODMCOQEW-TURQNECASA-N
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
Names and Synonyms
- Nicotinamide Mononucleotide Synonym
- Pyridinium, 3-(aminocarbonyl)-1-(5-O-phosphono-β-D-ribofuranosyl)-, inner salt Synonym
- Pyridinium, 3-carbamoyl-1-β-D-ribofuranosyl-, hydroxide, 5′-(dihydrogen phosphate), inner salt Synonym
- Pyridinium, 3-(aminocarbonyl)-1-(5-O-phosphono-β-D-ribofuranosyl)-, hydroxide, inner salt Synonym
- 3-Carbamoyl-1-β-D-ribofuranosylpyridinium hydroxide, 5′-phosphate, inner salt Synonym
- Nicotinamide mononucleotide Synonym
- Nicotinamide ribonucleotide Synonym
- NMN Synonym
- Nicotinamide ribotide Synonym
- β-NMN Synonym
- Nicotinamide ribonucleoside 5′-phosphate Synonym
- NMN (mononucleotide) Synonym
- β-D-NMN Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 334.22 g/mol | CAS Common Chemistry |
| 334.22099999999995 g/mol | RDKit | |
| 334.221 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 |
| 163.27 Ų | chempirical lib | |
| LogP | -2.046029999999999 | RDKit |
| -2.046 | RDKit | |
| Molar Refractivity | 67.79540000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4545 | RDKit |
| 0.45 | chempirical lib | |
| Exact Mass | 334.05660207 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
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MW = 334.22 g/mol. Edit any field — others recompute live.
