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6-Thioxanthine
CAS: 2002-59-7 | C5H4N4OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2002-59-7
Molecular Formula:
C5H4N4OS
Molecular Mass:
168.18 g/mol
Names and Synonyms:
6-Thioxanthine
2H-Purin-2-one, 1,3,6,9-tetrahydro-6-thioxo-
Xanthine, 6-thio-
2H-Purin-2-one, 1,3,6,7-tetrahydro-6-thioxo-
1,3,6,9-Tetrahydro-6-thioxo-2H-purin-2-one
6-Thioxanthine
2-Hydroxy-6-mercaptopurine
6-Mercaptoxanthine
2-Hydroxy-6-thiopurine
3,6-Dihydro-6-thioxo-9H-purine-2(1H)-one
NSC 12160
2-Hydroxy-6,7-dihydro-1H-purine-6-thione
Identifiers:
SMILES:
Oc1nc(S)c2nc[nH]c2n1
InChI:
InChI=1S/C5H4N4OS/c10-5-8-3-2(4(11)9-5)6-1-7-3/h1H,(H3,6,7,8,9,10,11)
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)C=2NC=NC2N1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H4N4OS/c10-5-8-3-2(4(11)9-5)6-1-7-3/h1H,(H3,6,7,8,9,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=RJOXFJDOUQJOMQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 6-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 | 0.3471999999999999 | RDKit |
| Molar Refractivity | 40.60050000000001 | RDKit |
