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Thioguanine
CAS: 154-42-7 | C5H5N5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
154-42-7
Molecular Formula:
C5H5N5S
Molecular Mass:
167.20 g/mol
Names and Synonyms:
Thioguanine
Tioguanin
6H-Purine-6-thione, 2-amino-1,9-dihydro-
6H-Purine-6-thione, 2-amino-1,7-dihydro-
Purine-6(1H)-thione, 2-amino-
Purine-6(1H)-thione, 2,3-dihydro-2-imino-
Purine-6-thiol, 2-amino-
2-Amino-1,9-dihydro-6H-purine-6-thione
NSC 752
Tabloid
6-Thioguanine
Guanine, thio-
Thioguanine
2-Amino-6-mercaptopurine
6-Mercaptoguanine
2-Aminopurine-6-thiol
Tioguanine
2-Amino-9H-purine-6(1H)-thione
NSC 76504
Lanvis
2-Amino-9H-purine-6-thiol
Thioguanine Tabloid
2-Amino-3,7-dihydropurine-6-thione
2-Amino-1H-purine-6(7H)-thione
2-Amino-1,9-dihydro-purine-6-thione
2-Amino-7H-purine-6-thiol
6-TG
Identifiers:
SMILES:
N=c1nc(S)c2nc[nH]c2[nH]1
InChI:
InChI=1S/C5H5N5S/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)
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 | 167.20 g/mol | CAS Common Chemistry |
| 167.197 g/mol | RDKit | |
| 167.02656616 g/mol | RDKit | |
| Canonical SMILES | S=C1N=C(N)NC=2N=CNC12 | CAS Common Chemistry |
| InChI | InChI=1S/C5H5N5S/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=WYWHKKSPHMUBEB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >360 °C | CAS Common Chemistry |
| Name | Thioguanine | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 81.21000000000001 Ų | RDKit |
| LogP | 0.054169999999999996 | RDKit |
| Molar Refractivity | 41.3461 | RDKit |
