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2-Thioxanthine
CAS: 2487-40-3 | C5H4N4OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2487-40-3
Molecular Formula:
C5H4N4OS
Molecular Mass:
168.18 g/mol
Names and Synonyms:
2-Thioxanthine
6H-Purin-6-one, 1,2,3,9-tetrahydro-2-thioxo-
Xanthine, 2-thio-
6H-Purin-6-one, 1,2,3,7-tetrahydro-2-thioxo-
1,2,3,9-Tetrahydro-2-thioxo-6H-purin-6-one
6-Hydroxy-2-mercaptopurine
2-Mercapto-6-hydroxypurine
6-Hydroxypurine-2-thiol
2-Thioxanthine
2-Thio-6-hydroxypurine
2-Mercaptohypoxanthine
2,3-Dihydro-2-thioxo-9H-purin-6(1H)-one
NSC 36822
NSC 680828
2-Sulfanylidene-2,3,6,7-tetrahydro-1H-purin-6-one
2-Thioxo-2,3-dihydro-1H-purin-6(7H)-one
2-Sulfanyl-7H-purin-6-ol
2-Thioxo-1,2,3,7-tetrahydro-6H-purin-6-one
2-Mercapto-1,9-dihydro-purin-6-one
2-Sulfanyl-1H-purin-6-ol
2-Sulfanyl-6,7-dihydro-1H-purin-6-one
2-Sulfanylidene-3,7-dihydropurin-6-one
2-Sulfanyl-6,9-dihydro-1H-purin-6-one
Identifiers:
SMILES:
Oc1nc(S)nc2[nH]cnc12
InChI:
InChI=1S/C5H4N4OS/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)
Key Properties
Melting Point
>360 °C
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 | 168.18 g/mol | CAS Common Chemistry |
| 168.181 g/mol | RDKit | |
| 168.010581748 g/mol | RDKit | |
| Canonical SMILES | O=C1NC(=S)NC=2N=CNC12 | CAS Common Chemistry |
| InChI | InChI=1S/C5H4N4OS/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=XNHFAGRBSMMFKL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >360 °C | CAS Common Chemistry |
| Name | 2-Thioxanthine | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 74.69 Ų | RDKit |
| LogP | 0.3471999999999997 | RDKit |
| Molar Refractivity | 40.60050000000001 | RDKit |
