Back to Search
Molecule
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
Identifiers
CAS Registry Number
13957-31-8
SMILES
O=c1nc(S)ccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChI Key
ZLOIGESWDJYCTF-XVFCMESISA-N
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
Names and Synonyms
- 4-Thiouridine Systematic Name
- Uridine, 4-thio- Synonym
- 4-Thiouridine Synonym
- Thiouridine Synonym
- NSC 518132 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 260.27 g/mol | CAS Common Chemistry |
| 260.271 g/mol | RDKit | |
| 260.264 g/mol | chempirical lib | |
| 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 |
| 7 | RDKit | |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 104.81000000000002 Ų | RDKit |
| 104.81 Ų | RDKit | |
| LogP | -1.8565000000000005 | RDKit |
| -1.8565 | RDKit | |
| Molar Refractivity | 58.75840000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5556 | RDKit |
| 0.56 | chempirical lib | |
| Exact Mass | 260.046692484 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 260.27 g/mol. Edit any field — others recompute live.
