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Molecule
Disodium Nadh
CAS: 606-68-8 · C21H29N7Na2O14P2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 606-68-8
- Molecular Formula
- C21H29N7Na2O14P2
- Molecular Mass
- 711.43 g/mol
Identifiers
CAS Registry Number
606-68-8
SMILES
N=C(O)C1=CN([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)C=CC1.[Na].[Na]
InChI Key
BCRIEPRHSZGQQO-WUEGHLCSSA-N
InChI
InChI=1S/C21H29N7O14P2.2Na/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;;/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25);;/t10-,11-,13-,14-,15-,16-,20-,21-;;/m1../s1
Names and Synonyms
- Disodium Nadh Common Name
- Adenosine 5′-(trihydrogen diphosphate), P′→5′-ester with 1,4-dihydro-1-β-D-ribofuranosylnicotinamide, sodium salt (1:2) Synonym
- Adenosine 5′-(trihydrogen pyrophosphate), 5′→5′-ester with 1,4-dihydro-1-β-D-ribofuranosylnicotinamide, disodium salt Synonym
- Adenosine 5′-(trihydrogen diphosphate), P′→5′-ester with 1,4-dihydro-1-β-D-ribofuranosyl-3-pyridinecarboxamide, disodium salt Synonym
- NADH disodium salt Synonym
- Disodium NADH Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 711.43 g/mol | CAS Common Chemistry |
| 711.4260000000005 g/mol | RDKit | |
| 711.426 g/mol | RDKit | |
| 714.45 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C(N)C1=CN(C=CC1)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/C21H29N7O14P2.2Na/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;;/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25);;/t10-,11-,13-,14-,15-,16-,20-,21-;;/m1../s1 | CAS Common Chemistry |
| InChI Key | InChIKey=BCRIEPRHSZGQQO-WUEGHLCSSA-N | CAS Common Chemistry |
| Name | Disodium NADH | CAS Common Chemistry |
| Heavy Atom Count | 46 | RDKit |
| Hydrogen Bond Acceptors | 18 | RDKit |
| 17 | RDKit | |
| Hydrogen Bond Donors | 9 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 318.61000000000007 Ų | RDKit |
| 318.61 Ų | RDKit | |
| 339.19 Ų | chempirical lib | |
| LogP | -2.3980299999999977 | RDKit |
| -2.398 | RDKit | |
| Molar Refractivity | 154.51569999999995 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5238 | RDKit |
| 0.57 | chempirical lib | |
| Exact Mass | 711.1043104280002 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
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MW = 711.43 g/mol. Edit any field — others recompute live.
