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Molecule
Cytidine 5′-(Trihydrogen Diphosphate), Sodium Salt (1:3)
CAS: 34393-59-4 · C9H15N3Na3O11P2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 34393-59-4
- Molecular Formula
- C9H15N3Na3O11P2
- Molecular Mass
- 472.15 g/mol
Identifiers
CAS Registry Number
34393-59-4
SMILES
N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1.[Na].[Na].[Na]
InChI Key
CGVGCZOANPQAQT-LLWADOMFSA-N
InChI
InChI=1S/C9H15N3O11P2.3Na/c10-5-1-2-12(9(15)11-5)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)(H2,10,11,15)(H2,16,17,18);;;/t4-,6-,7-,8-;;;/m1.../s1
Names and Synonyms
- Cytidine 5′-(Trihydrogen Diphosphate), Sodium Salt (1:3) Synonym
- Cytidine 5′-(trihydrogen diphosphate), sodium salt (1:3) Synonym
- Cytidine 5′-(trihydrogen diphosphate), trisodium salt Synonym
- Cytidine 5′-(trihydrogen pyrophosphate), trisodium salt Synonym
- Trisodium cytidine 5′-diphosphate Synonym
- Cytidine diphosphate trisodium salt Synonym
- Cytidine 5′-diphosphate trisodium salt Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 472.15 g/mol | CAS Common Chemistry |
| 472.14700000000005 g/mol | RDKit | |
| 472.147 g/mol | RDKit | |
| 475.171 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C1N=C(N)C=CN1C2OC(COP(=O)(O)OP(=O)(O)O)C(O)C2O | CAS Common Chemistry |
| InChI | InChI=1S/C9H15N3O11P2.3Na/c10-5-1-2-12(9(15)11-5)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)(H2,10,11,15)(H2,16,17,18);;;/t4-,6-,7-,8-;;;/m1.../s1 | CAS Common Chemistry |
| InChI Key | InChIKey=CGVGCZOANPQAQT-LLWADOMFSA-N | CAS Common Chemistry |
| Name | Cytidine 5′-(trihydrogen diphosphate), sodium salt (1:3) | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 11 | RDKit |
| 10 | RDKit | |
| Hydrogen Bond Donors | 7 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 224.87999999999994 Ų | RDKit |
| 224.88 Ų | RDKit | |
| 246.75 Ų | chempirical lib | |
| LogP | -3.2287299999999997 | RDKit |
| -3.2287 | RDKit | |
| Molar Refractivity | 91.8385 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5556 | RDKit |
| 0.56 | chempirical lib | |
| Exact Mass | 471.98748939999996 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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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 = 472.15 g/mol. Edit any field — others recompute live.
