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Molecule
Uridine 5′-(Trihydrogen Diphosphate), Sodium Salt (1:2)
CAS: 27821-45-0 · C9H14N2Na2O12P2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 27821-45-0
- Molecular Formula
- C9H14N2Na2O12P2
- Molecular Mass
- 450.14 g/mol
Identifiers
CAS Registry Number
27821-45-0
SMILES
O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O.[Na].[Na]
InChI Key
XQXKBIQDEUFQJC-WFIJOQBCSA-N
InChI
InChI=1S/C9H14N2O12P2.2Na/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18;;/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18);;/t4-,6-,7-,8-;;/m1../s1
Names and Synonyms
- Uridine 5′-(Trihydrogen Diphosphate), Sodium Salt (1:2) Systematic Name
- Uridine 5′-(trihydrogen diphosphate), sodium salt (1:2) Synonym
- Uridine 5′-(trihydrogen diphosphate), disodium salt Synonym
- UDP disodium salt Synonym
- Uridine-5′-diphosphate disodium salt Synonym
- Uridine-5′-diphosphate disodium Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 450.14 g/mol | CAS Common Chemistry |
| 450.141 g/mol | RDKit | |
| 452.157 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C1C=CN(C(=O)N1)C2OC(COP(=O)(O)OP(=O)(O)O)C(O)C2O | CAS Common Chemistry |
| InChI | InChI=1S/C9H14N2O12P2.2Na/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18;;/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18);;/t4-,6-,7-,8-;;/m1../s1 | CAS Common Chemistry |
| InChI Key | InChIKey=XQXKBIQDEUFQJC-WFIJOQBCSA-N | CAS Common Chemistry |
| Name | Uridine 5′-(trihydrogen diphosphate), sodium salt (1:2) | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 11 | RDKit |
| 10 | RDKit | |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 218.09999999999997 Ų | RDKit |
| 218.1 Ų | RDKit | |
| LogP | -2.9672000000000005 | RDKit |
| -2.9672 | RDKit | |
| Molar Refractivity | 86.49980000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5556 | RDKit |
| 0.56 | chempirical lib | |
| Exact Mass | 449.9817357079999 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 = 450.14 g/mol. Edit any field — others recompute live.
