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Molecule
5′-Cytidylic Acid, 2′-Deoxy-, Sodium Salt (1:2)
CAS: 13085-50-2 · C9H14N3Na2O7P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13085-50-2
- Molecular Formula
- C9H14N3Na2O7P
- Molecular Mass
- 353.18 g/mol
Identifiers
CAS Registry Number
13085-50-2
SMILES
N=c1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(O)n1.[Na].[Na]
InChI Key
ACIYKIIBZKDNAD-CDNBRZBRSA-N
InChI
InChI=1S/C9H14N3O7P.2Na/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(19-8)4-18-20(15,16)17;;/h1-2,5-6,8,13H,3-4H2,(H2,10,11,14)(H2,15,16,17);;/t5-,6+,8+;;/m0../s1
Names and Synonyms
- 5′-Cytidylic Acid, 2′-Deoxy-, Sodium Salt (1:2) Systematic Name
- 5′-Cytidylic acid, 2′-deoxy-, sodium salt (1:2) Synonym
- Cytidine, 2′-deoxy-, 5′-(dihydrogen phosphate), disodium salt Synonym
- 5′-Cytidylic acid, 2′-deoxy-, disodium salt Synonym
- Cytidine, 2′-deoxy-, 5′-phosphate, disodium salt Synonym
- 2′-Deoxycytidine 5′-phosphate disodium salt Synonym
- dCMP disodium salt Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 353.18 g/mol | CAS Common Chemistry |
| 353.17900000000003 g/mol | RDKit | |
| 353.179 g/mol | RDKit | |
| 355.195 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C1N=C(N)C=CN1C2OC(COP(=O)(O)O)C(O)C2 | CAS Common Chemistry |
| InChI | InChI=1S/C9H14N3O7P.2Na/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(19-8)4-18-20(15,16)17;;/h1-2,5-6,8,13H,3-4H2,(H2,10,11,14)(H2,15,16,17);;/t5-,6+,8+;;/m0../s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ACIYKIIBZKDNAD-CDNBRZBRSA-N | CAS Common Chemistry |
| Name | 5′-Cytidylic acid, 2′-deoxy-, sodium salt (1:2) | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| 7 | RDKit | |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 158.12 Ų | RDKit |
| 166.4 Ų | chempirical lib | |
| LogP | -1.9357300000000006 | RDKit |
| -1.9357 | RDKit | |
| Molar Refractivity | 73.78439999999999 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5556 | RDKit |
| 0.56 | chempirical lib | |
| Exact Mass | 353.03647497800006 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 = 353.18 g/mol. Edit any field — others recompute live.
