Back to Search
Adenosine 5′-(Trihydrogen Diphosphate), 2′-(Dihydrogen Phosphate), P′→5′-Ester With 3-(Aminocarbonyl)-1-Β-D-Ribofuranosylpyridinium, Inner Salt, Disodium Salt
CAS: 24292-60-2 | C21H28N7Na2O17P3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
24292-60-2
Molecular Formula:
C21H28N7Na2O17P3
Molecular Mass:
789.39 g/mol
Names and Synonyms:
Adenosine 5′-(Trihydrogen Diphosphate), 2′-(Dihydrogen Phosphate), P′→5′-Ester With 3-(Aminocarbonyl)-1-Β-D-Ribofuranosylpyridinium, Inner Salt, Disodium Salt
Adenosine 5′-(trihydrogen diphosphate), 2′-(dihydrogen phosphate), P′→5′-ester with 3-(aminocarbonyl)-1-β-D-ribofuranosylpyridinium, inner salt, disodium salt
Pyridinium, 3-carbamoyl-1-β-D-ribofuranosyl-, hydroxide, 5′→5′-ester with adenosine 2′-(dihydrogen phosphate) 5′-(trihydrogen pyrophosphate), inner salt, disodium salt
Adenosine 5′-(trihydrogen diphosphate), 2′-(dihydrogen phosphate), P′→5′-ester with 3-(aminocarbonyl)-1-β-D-ribofuranosylpyridinium hydroxide, inner salt, disodium salt
NAD sodium phosphate
Disodium NADP
Identifiers:
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](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1.[Na].[Na]
InChI:
InChI=1S/C21H28N7O17P3.2Na/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32;;/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39);;/t10-,11-,13-,14-,15-,16-,20-,21-;;/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 | 789.39 g/mol | CAS Common Chemistry |
| 789.3890000000006 g/mol | RDKit | |
| 789.0549908860003 g/mol | RDKit | |
| Canonical SMILES | [Na].O=C(N)C1=CC=C[N+](=C1)C2OC(COP(=O)([O-])OP(=O)(O)OCC3OC(N4C=NC=5C(=NC=NC54)N)C(OP(=O)(O)O)C3O)C(O)C2O | CAS Common Chemistry |
| InChI | InChI=1S/C21H28N7O17P3.2Na/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32;;/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39);;/t10-,11-,13-,14-,15-,16-,20-,21-;;/m1../s1 | CAS Common Chemistry |
| InChI Key | InChIKey=WINXVPJGUQYDJA-WUEGHLCSSA-N | CAS Common Chemistry |
| Name | Adenosine 5′-(trihydrogen diphosphate), 2′-(dihydrogen phosphate), P′→5′-ester with 3-(aminocarbonyl)-1-β-D-ribofuranosylpyridinium, inner salt, disodium salt | CAS Common Chemistry |
| Heavy Atom Count | 50 | RDKit |
| Hydrogen Bond Acceptors | 19 | RDKit |
| Hydrogen Bond Donors | 9 | RDKit |
| Rotatable Bonds | 13 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 368.6100000000001 Ų | RDKit |
| LogP | -3.508029999999996 | RDKit |
| Molar Refractivity | 160.51619999999988 | RDKit |
