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Molecule
Adenosine, Cyclic 3′,5′-(Hydrogen Phosphate), Sodium Salt (1:1)
CAS: 37839-81-9 · C10H12N5NaO6P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 37839-81-9
- Molecular Formula
- C10H12N5NaO6P
- Molecular Mass
- 352.20 g/mol
Identifiers
CAS Registry Number
37839-81-9
SMILES
Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]2[C@H]1O.[Na]
InChI Key
QJOMQLIYJMMGDA-MCDZGGTQSA-N
InChI
InChI=1S/C10H12N5O6P.Na/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7;/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13);/t4-,6-,7-,10-;/m1./s1
Names and Synonyms
- Adenosine, Cyclic 3′,5′-(Hydrogen Phosphate), Sodium Salt (1:1) Synonym
- Adenosine, cyclic 3′,5′-(hydrogen phosphate), sodium salt (1:1) Synonym
- Adenosine, cyclic 3′,5′-(hydrogen phosphate), monosodium salt Synonym
- 4H-Furo[3,2-d]-1,3,2-dioxaphosphorin, adenosine deriv. Synonym
- 3′,5′-cAMP sodium salt Synonym
- Adenosine cyclic 3′,5′-phosphate sodium salt Synonym
- Adenosine cyclic 3′,5′-phosphate monosodium salt Synonym
- Cyclic AMP sodium salt Synonym
- Cyclic AMP sodium Synonym
- Cyclic 3′,5′-AMP sodium salt Synonym
- cAMP sodium salt Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 352.20 g/mol | CAS Common Chemistry |
| 352.199 g/mol | RDKit | |
| 353.207 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=P1(O)OCC2OC(N3C=NC=4C(=NC=NC43)N)C(O)C2O1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H12N5O6P.Na/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7;/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13);/t4-,6-,7-,10-;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=QJOMQLIYJMMGDA-MCDZGGTQSA-N | CAS Common Chemistry |
| Name | Adenosine, cyclic 3′,5′-(hydrogen phosphate), sodium salt (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| 9 | RDKit | |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 154.84 Ų | RDKit |
| 164.92 Ų | chempirical lib | |
| LogP | -1.1982000000000008 | RDKit |
| -1.1982 | RDKit | |
| -1.08 | chempirical lib | |
| Molar Refractivity | 76.05650000000001 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 352.04228901399995 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 = 352.20 g/mol. Edit any field — others recompute live.
