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4-Thiouridine
CAS: 13957-31-8 | C9H12N2O5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13957-31-8
Molecular Formula:
C9H12N2O5S
Molecular Mass:
260.27 g/mol
Names and Synonyms:
4-Thiouridine
Uridine, 4-thio-
4-Thiouridine
Thiouridine
NSC 518132
Identifiers:
SMILES:
O=c1nc(S)ccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChI:
InChI=1S/C9H12N2O5S/c12-3-4-6(13)7(14)8(16-4)11-2-1-5(17)10-9(11)15/h1-2,4,6-8,12-14H,3H2,(H,10,15,17)/t4-,6-,7-,8-/m1/s1
Key Properties
Melting Point
139-140 °C @ Solvent: Ethanol
CAS Common Chemistry
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 | 260.27 g/mol | CAS Common Chemistry |
| 260.271 g/mol | RDKit | |
| 260.046692484 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/4-Thiouridine | CAS Common Chemistry |
| Canonical SMILES | O=C1NC(=S)C=CN1C2OC(CO)C(O)C2O | CAS Common Chemistry |
| InChI | InChI=1S/C9H12N2O5S/c12-3-4-6(13)7(14)8(16-4)11-2-1-5(17)10-9(11)15/h1-2,4,6-8,12-14H,3H2,(H,10,15,17)/t4-,6-,7-,8-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ZLOIGESWDJYCTF-XVFCMESISA-N | CAS Common Chemistry |
| Melting Point | 139-140 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 4-Thiouridine | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 104.81000000000002 Ų | RDKit |
| LogP | -1.8565000000000005 | RDKit |
| Molar Refractivity | 58.75840000000004 | RDKit |
