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Molecule
Thymidine 5′-(Tetrahydrogen Triphosphate), Sodium Salt (1:3)
CAS: 27821-54-1 · C10H17N2Na3O14P3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 27821-54-1
- Molecular Formula
- C10H17N2Na3O14P3
- Molecular Mass
- 551.14 g/mol
Identifiers
CAS Registry Number
27821-54-1
SMILES
Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)nc1O.[Na].[Na].[Na]
InChI Key
KAGDVGHPCCXAPY-SPSULGLQSA-N
InChI
InChI=1S/C10H17N2O14P3.3Na/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(24-8)4-23-28(19,20)26-29(21,22)25-27(16,17)18;;;/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,21,22)(H,11,14,15)(H2,16,17,18);;;/t6-,7+,8+;;;/m0.../s1
Names and Synonyms
- Thymidine 5′-(Tetrahydrogen Triphosphate), Sodium Salt (1:3) Systematic Name
- Thymidine 5′-(tetrahydrogen triphosphate), sodium salt (1:3) Synonym
- Thymidine 5′-(tetrahydrogen triphosphate), trisodium salt Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 551.14 g/mol | CAS Common Chemistry |
| 551.1380000000001 g/mol | RDKit | |
| 551.138 g/mol | RDKit | |
| 554.162 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C1NC(=O)N(C=C1C)C2OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)C2 | CAS Common Chemistry |
| InChI | InChI=1S/C10H17N2O14P3.3Na/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(24-8)4-23-28(19,20)26-29(21,22)25-27(16,17)18;;;/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,21,22)(H,11,14,15)(H2,16,17,18);;;/t6-,7+,8+;;;/m0.../s1 | CAS Common Chemistry |
| InChI Key | InChIKey=KAGDVGHPCCXAPY-SPSULGLQSA-N | CAS Common Chemistry |
| Name | Thymidine 5′-(tetrahydrogen triphosphate), sodium salt (1:3) | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 12 | RDKit |
| 11 | RDKit | |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 244.39999999999995 Ų | RDKit |
| 244.4 Ų | RDKit | |
| LogP | -1.8933800000000007 | RDKit |
| -1.8934 | RDKit | |
| Molar Refractivity | 106.51130000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 550.9585709539998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 551.14 g/mol. Edit any field — others recompute live.
