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6-Methylmercaptopurine
CAS: 50-66-8 | C6H6N4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
50-66-8
Molecular Formula:
C6H6N4S
Molecular Mass:
166.21 g/mol
Names and Synonyms:
6-Methylmercaptopurine
9H-Purine, 6-(methylthio)-
Purine, 6-(methylthio)-
1H-Purine, 6-(methylthio)-
6-(Methylthio)-9H-purine
6-Methylmercaptopurine
6-(Methylthio)purine
SQ 8343
S-Methyl-6-mercaptopurine
NSC 20105
Identifiers:
SMILES:
CSc1ncnc2[nH]cnc12
InChI:
InChI=1S/C6H6N4S/c1-11-6-4-5(8-2-7-4)9-3-10-6/h2-3H,1H3,(H,7,8,9,10)
Key Properties
Melting Point
218-220 °C (decomp)
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 | 166.21 g/mol | CAS Common Chemistry |
| 166.209 g/mol | RDKit | |
| 166.031317192 g/mol | RDKit | |
| Canonical SMILES | N1=CN=C(SC)C=2NC=NC12 | CAS Common Chemistry |
| InChI | InChI=1S/C6H6N4S/c1-11-6-4-5(8-2-7-4)9-3-10-6/h2-3H,1H3,(H,7,8,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=UIJIQXGRFSPYQW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 218-220 °C (decomp) | CAS Common Chemistry |
| Name | 6-Methylmercaptopurine | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 54.46 Ų | RDKit |
| LogP | 1.0747999999999998 | RDKit |
| Molar Refractivity | 43.46470000000001 | RDKit |
