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Molecule
Thymidine 5′-(Tetrahydrogen Triphosphate), Sodium Salt (1:4)
CAS: 3624-46-2 · C10H17N2Na4O14P3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3624-46-2
- Molecular Formula
- C10H17N2Na4O14P3
- Molecular Mass
- 574.13 g/mol
Identifiers
CAS Registry Number
3624-46-2
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].[Na]
InChI Key
QOJFCDIMBHCWCP-ZKRIHRHSSA-N
InChI
InChI=1S/C10H17N2O14P3.4Na/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 (1:4) Systematic Name
- Thymidine 5′-(tetrahydrogen triphosphate), sodium salt (1:4) Synonym
- Thymidine 5′-(tetrahydrogen triphosphate), tetrasodium salt Synonym
- Thymidine 5′-triphosphate, tetrasodium salt Synonym
- TTP tetrasodium salt Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 574.13 g/mol | CAS Common Chemistry |
| 574.1280000000002 g/mol | RDKit | |
| 574.128 g/mol | RDKit | |
| 578.16 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/C10H17N2O14P3.4Na/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=QOJFCDIMBHCWCP-ZKRIHRHSSA-N | CAS Common Chemistry |
| Name | Thymidine 5′-(tetrahydrogen triphosphate), sodium salt (1:4) | CAS Common Chemistry |
| Heavy Atom Count | 33 | 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 | -2.2741800000000008 | RDKit |
| -2.2742 | RDKit | |
| Molar Refractivity | 112.26530000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 573.9483402339998 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
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 = 574.13 g/mol. Edit any field — others recompute live.
