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Molecule
5′-Uridylic Acid, 2′-Deoxy-, Sodium Salt (1:2)
CAS: 42155-08-8 · C9H13N2Na2O8P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 42155-08-8
- Molecular Formula
- C9H13N2Na2O8P
- Molecular Mass
- 354.16 g/mol
Identifiers
CAS Registry Number
42155-08-8
SMILES
O=c1nc(O)ccn1[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1.[Na].[Na]
InChI Key
CWTUMDATELIIAI-CDNBRZBRSA-N
InChI
InChI=1S/C9H13N2O8P.2Na/c12-5-3-8(11-2-1-7(13)10-9(11)14)19-6(5)4-18-20(15,16)17;;/h1-2,5-6,8,12H,3-4H2,(H,10,13,14)(H2,15,16,17);;/t5-,6+,8+;;/m0../s1
Names and Synonyms
- 5′-Uridylic Acid, 2′-Deoxy-, Sodium Salt (1:2) Systematic Name
- 5′-Uridylic acid, 2′-deoxy-, sodium salt (1:2) Synonym
- 5′-Uridylic acid, 2′-deoxy-, disodium salt Synonym
- Deoxyuridine 5′-monophosphate disodium salt Synonym
- Disodium deoxyuridylate Synonym
- 2′-Deoxyuridine 5′-phosphate disodium salt Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 354.16 g/mol | CAS Common Chemistry |
| 354.163 g/mol | RDKit | |
| 356.179 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C1C=CN(C(=O)N1)C2OC(COP(=O)(O)O)C(O)C2 | CAS Common Chemistry |
| InChI | InChI=1S/C9H13N2O8P.2Na/c12-5-3-8(11-2-1-7(13)10-9(11)14)19-6(5)4-18-20(15,16)17;;/h1-2,5-6,8,12H,3-4H2,(H,10,13,14)(H2,15,16,17);;/t5-,6+,8+;;/m0../s1 | CAS Common Chemistry |
| InChI Key | InChIKey=CWTUMDATELIIAI-CDNBRZBRSA-N | CAS Common Chemistry |
| Name | 5′-Uridylic 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 | 4 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 151.34 Ų | RDKit |
| LogP | -2.0549999999999997 | RDKit |
| -2.055 | RDKit | |
| Molar Refractivity | 74.1997 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5556 | RDKit |
| 0.56 | chempirical lib | |
| Exact Mass | 354.02049056600003 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 |
|---|
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 = 354.16 g/mol. Edit any field — others recompute live.
