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Disodium 5′-Dtmp
CAS: 33430-62-5 | C10H15N2Na2O8P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
33430-62-5
Molecular Formula:
C10H15N2Na2O8P
Molecular Mass:
368.19 g/mol
Names and Synonyms:
Disodium 5′-Dtmp
5′-Thymidylic acid, sodium salt (1:2)
5′-Thymidylic acid, disodium salt
Thymidine 5′-monophosphate disodium salt
Disodium 5′-dTMP
Disodium TMP
Identifiers:
SMILES:
Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)nc1O.[Na].[Na]
InChI:
InChI=1S/C10H15N2O8P.2Na/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18;;/h3,6-8,13H,2,4H2,1H3,(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 | 368.19 g/mol | CAS Common Chemistry |
| 368.19000000000005 g/mol | RDKit | |
| 368.03614063000003 g/mol | RDKit | |
| Canonical SMILES | [Na].O=C1NC(=O)N(C=C1C)C2OC(COP(=O)(O)O)C(O)C2 | CAS Common Chemistry |
| InChI | InChI=1S/C10H15N2O8P.2Na/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18;;/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18);;/t6-,7+,8+;;/m0../s1 | CAS Common Chemistry |
| InChI Key | InChIKey=QCGVBSTURNXKRH-ZJWYQBPBSA-N | CAS Common Chemistry |
| Name | Disodium 5′-dTMP | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 151.34 Ų | RDKit |
| LogP | -1.7465800000000005 | RDKit |
| Molar Refractivity | 78.9367 | RDKit |
