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Molecule
6-Methylmercaptopurine
CAS: 50-66-8 · C6H6N4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 50-66-8
- Molecular Formula
- C6H6N4S
- Molecular Mass
- 166.21 g/mol
Identifiers
CAS Registry Number
50-66-8
SMILES
CSc1ncnc2[nH]cnc12
InChI Key
UIJIQXGRFSPYQW-UHFFFAOYSA-N
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)
Names and Synonyms
- 6-Methylmercaptopurine Systematic Name
- 9H-Purine, 6-(methylthio)- Synonym
- Purine, 6-(methylthio)- Synonym
- 1H-Purine, 6-(methylthio)- Synonym
- 6-(Methylthio)-9H-purine Synonym
- 6-Methylmercaptopurine Synonym
- 6-(Methylthio)purine Synonym
- SQ 8343 Synonym
- S-Methyl-6-mercaptopurine Synonym
- NSC 20105 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 166.21 g/mol | CAS Common Chemistry |
| 166.209 g/mol | RDKit | |
| 167.087 g/mol | chempirical lib | |
| 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 |
| 49.08 Ų | chempirical lib | |
| LogP | 1.0747999999999998 | RDKit |
| 1.0748 | RDKit | |
| Molar Refractivity | 43.46470000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| Exact Mass | 166.031317192 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 166.21 g/mol. Edit any field — others recompute live.
