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Molecule
Adenosine 5′-Monophosphate Disodium
CAS: 4578-31-8 · C10H14N5Na2O7P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4578-31-8
- Molecular Formula
- C10H14N5Na2O7P
- Molecular Mass
- 393.20 g/mol
Identifiers
CAS Registry Number
4578-31-8
SMILES
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O.[Na].[Na]
InChI Key
HAUFAAQVZNHGCU-IDIVVRGQSA-N
InChI
InChI=1S/C10H14N5O7P.2Na/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20;;/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20);;/t4-,6-,7-,10-;;/m1../s1
Names and Synonyms
- Adenosine 5′-Monophosphate Disodium Common Name
- 5′-Adenylic acid, sodium salt (1:2) Synonym
- 5′-Adenylic acid, disodium salt Synonym
- Disodium AMP Synonym
- AMP disodium salt Synonym
- Adenylic acid disodium salt Synonym
- Adenosine 5′-monophosphate disodium Synonym
- Disodium 5′-AMP Synonym
- 5′-AMP disodium salt Synonym
- Adenosine 5′-phosphate disodium salt Synonym
- Disodium adenylate Synonym
- Disodium 9-(β-D-ribofuranosyl)adenine 5′-monophosphate Synonym
- Disodium adenosine 5′-phosphate Synonym
- Adenosine 5′-monophosphate disodium salt Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 393.20 g/mol | CAS Common Chemistry |
| 393.204 g/mol | RDKit | |
| 395.22 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=P(O)(O)OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C10H14N5O7P.2Na/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20;;/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20);;/t4-,6-,7-,10-;;/m1../s1 | CAS Common Chemistry |
| InChI Key | InChIKey=HAUFAAQVZNHGCU-IDIVVRGQSA-N | CAS Common Chemistry |
| Name | Adenosine 5′-monophosphate disodium | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| 9 | RDKit | |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 186.07 Ų | RDKit |
| 196.15 Ų | chempirical lib | |
| LogP | -2.6246000000000005 | RDKit |
| -2.6246 | RDKit | |
| Molar Refractivity | 85.1631 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 393.04262297799994 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.
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MW = 393.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H14N5Na2O7P.
