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Molecule
5′-Adenylic Acid, 2′-Deoxy-, Sodium Salt (1:2)
CAS: 2922-74-9 · C10H14N5Na2O6P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2922-74-9
- Molecular Formula
- C10H14N5Na2O6P
- Molecular Mass
- 377.21 g/mol
Identifiers
CAS Registry Number
2922-74-9
SMILES
Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1.[Na].[Na]
InChI Key
JEJLDDOIKBSLTI-OJSHLMAWSA-N
InChI
InChI=1S/C10H14N5O6P.2Na/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(21-7)2-20-22(17,18)19;;/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19);;/t5-,6+,7+;;/m0../s1
Names and Synonyms
- 5′-Adenylic Acid, 2′-Deoxy-, Sodium Salt (1:2) Synonym
- 5′-Adenylic acid, 2′-deoxy-, sodium salt (1:2) Synonym
- Adenosine, 2′-deoxy-, 5′-(dihydrogen phosphate), disodium salt Synonym
- 5′-Adenylic acid, 2′-deoxy-, disodium salt Synonym
- Adenosine, 2′-deoxy-, 5′-phosphate, disodium salt Synonym
- Deoxyadenosine 5′-monophosphate disodium salt Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 377.21 g/mol | CAS Common Chemistry |
| 377.20500000000004 g/mol | RDKit | |
| 377.205 g/mol | RDKit | |
| 379.221 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=P(O)(O)OCC1OC(N2C=NC=3C(=NC=NC32)N)CC1O | CAS Common Chemistry |
| InChI | InChI=1S/C10H14N5O6P.2Na/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(21-7)2-20-22(17,18)19;;/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19);;/t5-,6+,7+;;/m0../s1 | CAS Common Chemistry |
| InChI Key | InChIKey=JEJLDDOIKBSLTI-OJSHLMAWSA-N | CAS Common Chemistry |
| Name | 5′-Adenylic acid, 2′-deoxy-, sodium salt (1:2) | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| 8 | RDKit | |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 165.83999999999997 Ų | RDKit |
| 165.84 Ų | RDKit | |
| 175.92 Ų | chempirical lib | |
| LogP | -1.5954000000000004 | RDKit |
| -1.5954 | RDKit | |
| Molar Refractivity | 83.7733 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 377.0477083579999 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 |
|---|
200 ppm
180
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20
0 ppm
| 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 = 377.21 g/mol. Edit any field — others recompute live.
