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Molecule
Cytidine 5′-(Tetrahydrogen Triphosphate), Sodium Salt (1:2)
CAS: 36051-68-0 · C9H16N3Na2O14P3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 36051-68-0
- Molecular Formula
- C9H16N3Na2O14P3
- Molecular Mass
- 529.14 g/mol
Identifiers
CAS Registry Number
36051-68-0
SMILES
N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1.[Na].[Na]
InChI Key
VTUZOQRNALBLGK-WFIJOQBCSA-N
InChI
InChI=1S/C9H16N3O14P3.2Na/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18;;/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H2,10,11,15)(H2,16,17,18);;/t4-,6-,7-,8-;;/m1../s1
Names and Synonyms
- Cytidine 5′-(Tetrahydrogen Triphosphate), Sodium Salt (1:2) Systematic Name
- Cytidine 5′-(tetrahydrogen triphosphate), sodium salt (1:2) Synonym
- Cytidine 5′-(tetrahydrogen triphosphate), disodium salt Synonym
- Cytidine-5′-triphosphate disodium salt Synonym
- NSC 20261 Synonym
- Cytidine triphosphate disodium salt Synonym
- Disodium cytidine triphosphate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 529.14 g/mol | CAS Common Chemistry |
| 529.1360000000001 g/mol | RDKit | |
| 529.136 g/mol | RDKit | |
| 531.152 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C1N=C(N)C=CN1C2OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)C2O | CAS Common Chemistry |
| InChI | InChI=1S/C9H16N3O14P3.2Na/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18;;/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H2,10,11,15)(H2,16,17,18);;/t4-,6-,7-,8-;;/m1../s1 | CAS Common Chemistry |
| InChI Key | InChIKey=VTUZOQRNALBLGK-WFIJOQBCSA-N | CAS Common Chemistry |
| Name | Cytidine 5′-(tetrahydrogen triphosphate), sodium salt (1:2) | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 13 | RDKit |
| 12 | RDKit | |
| Hydrogen Bond Donors | 8 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 271.4099999999999 Ų | RDKit |
| 271.41 Ų | RDKit | |
| LogP | -2.7309300000000007 | RDKit |
| -2.7309 | RDKit | |
| Molar Refractivity | 96.99480000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5556 | RDKit |
| 0.56 | chempirical lib | |
| Exact Mass | 528.9640506419998 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 = 529.14 g/mol. Edit any field — others recompute live.
