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Molecule
Nicotinamide Adenine Dinucleotide
CAS: 53-84-9 · C21H27N7O14P2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 53-84-9
- Molecular Formula
- C21H27N7O14P2
- Molecular Mass
- 663.43 g/mol
Identifiers
CAS Registry Number
53-84-9
SMILES
N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1
InChI Key
BAWFJGJZGIEFAR-NNYOXOHSSA-N
InChI
InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
Names and Synonyms
- Nicotinamide Adenine Dinucleotide Synonym
- Adenosine 5′-(trihydrogen diphosphate), P′→5′-ester with 3-(aminocarbonyl)-1-β-D-ribofuranosylpyridinium, inner salt Synonym
- Pyridinium, 3-carbamoyl-1-β-D-ribofuranosyl-, hydroxide, 5′→5′-ester with adenosine 5′-(trihydrogen pyrophosphate), inner salt Synonym
- Adenosine 5′-(trihydrogen diphosphate), P′→5′-ester with 3-(aminocarbonyl)-1-β-D-ribofuranosylpyridinium hydroxide, inner salt Synonym
- Codehydrase I Synonym
- Codehydrogenase I Synonym
- Coenzyme I Synonym
- Diphosphopyridine nucleotide Synonym
- DPN Synonym
- Cozymase I Synonym
- NAD Synonym
- Nadide Synonym
- Nicotinamide-adenine dinucleotide Synonym
- Oxidized diphosphopyridine nucleotide Synonym
- Adenine-nicotinamide dinucleotide Synonym
- NAD+ Synonym
- Enzopride Synonym
- β-NAD Synonym
- β-Diphosphopyridine nucleotide Synonym
- β-Nicotinamide adenine dinucleotide Synonym
- β-NAD+ Synonym
- NSC 20272 Synonym
- CO-I Synonym
- β-Nicotinamide adenine dinucleotide hydrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 663.43 g/mol | CAS Common Chemistry |
| 663.4300000000004 g/mol | RDKit | |
| 664.438 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Nicotinamide_adenine_dinucleotide | CAS Common Chemistry |
| Canonical SMILES | O=C(N)C1=CC=C[N+](=C1)C2OC(COP(=O)([O-])OP(=O)(O)OCC3OC(N4C=NC=5C(=NC=NC54)N)C(O)C3O)C(O)C2O | CAS Common Chemistry |
| InChI | InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=BAWFJGJZGIEFAR-NNYOXOHSSA-N | CAS Common Chemistry |
| Melting Point | 140-142 °C (decomp) | CAS Common Chemistry |
| Name | NAD | CAS Common Chemistry |
| Nicotinamide adenine dinucleotide | CAS Common Chemistry | |
| Heavy Atom Count | 44 | RDKit |
| Hydrogen Bond Acceptors | 18 | RDKit |
| 17 | RDKit | |
| Hydrogen Bond Donors | 8 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 322.0800000000001 Ų | RDKit |
| 322.08 Ų | RDKit | |
| 337.18 Ų | chempirical lib | |
| LogP | -2.8634299999999975 | RDKit |
| -2.8634 | RDKit | |
| Molar Refractivity | 138.0979 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4762 | RDKit |
| 0.52 | chempirical lib | |
| Exact Mass | 663.1091218040001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 663.43 g/mol. Edit any field — others recompute live.
