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5′-Uridylic Acid, 2′-Deoxy-, Sodium Salt (1:2)
CAS: 42155-08-8 | C9H13N2Na2O8P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
42155-08-8
Molecular Formula:
C9H13N2Na2O8P
Molecular Mass:
354.16 g/mol
Names and Synonyms:
5′-Uridylic Acid, 2′-Deoxy-, Sodium Salt (1:2)
5′-Uridylic acid, 2′-deoxy-, sodium salt (1:2)
5′-Uridylic acid, 2′-deoxy-, disodium salt
Deoxyuridine 5′-monophosphate disodium salt
Disodium deoxyuridylate
2′-Deoxyuridine 5′-phosphate disodium salt
Identifiers:
SMILES:
O=c1nc(O)ccn1[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1.[Na].[Na]
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 354.16 g/mol | CAS Common Chemistry |
| 354.163 g/mol | RDKit | |
| 354.02049056600003 g/mol | RDKit | |
| 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 |
| 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 |
| Molar Refractivity | 74.1997 | RDKit |
