Back to Search
Thymidine 5′-(Trihydrogen Diphosphate), Sodium Salt (1:3)
CAS: 95648-78-5 | C10H16N2Na3O11P2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
95648-78-5
Molecular Formula:
C10H16N2Na3O11P2
Molecular Mass:
471.16 g/mol
Names and Synonyms:
Thymidine 5′-(Trihydrogen Diphosphate), Sodium Salt (1:3)
Thymidine 5′-(trihydrogen diphosphate), sodium salt (1:3)
Thymidine 5′-(trihydrogen diphosphate), trisodium salt
Thymidine 5′-diphosphate trisodium salt
Identifiers:
SMILES:
Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O)O2)c(=O)nc1O.[Na].[Na].[Na]
InChI:
InChI=1S/C10H16N2O11P2.3Na/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(22-8)4-21-25(19,20)23-24(16,17)18;;;/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,11,14,15)(H2,16,17,18);;;/t6-,7+,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 | 471.16 g/mol | CAS Common Chemistry |
| 471.1590000000001 g/mol | RDKit | |
| 470.9922404319999 g/mol | RDKit | |
| Canonical SMILES | [Na].O=C1NC(=O)N(C=C1C)C2OC(COP(=O)(O)OP(=O)(O)O)C(O)C2 | CAS Common Chemistry |
| InChI | InChI=1S/C10H16N2O11P2.3Na/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(22-8)4-21-25(19,20)23-24(16,17)18;;;/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,11,14,15)(H2,16,17,18);;;/t6-,7+,8+;;;/m0.../s1 | CAS Common Chemistry |
| InChI Key | InChIKey=SHUGIGNHKFBSJH-SPSULGLQSA-N | CAS Common Chemistry |
| Name | Thymidine 5′-(trihydrogen diphosphate), sodium salt (1:3) | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 197.86999999999998 Ų | RDKit |
| LogP | -2.0103800000000005 | RDKit |
| Molar Refractivity | 95.60100000000001 | RDKit |
