Back to Search
Molecule
6-Mercaptopurine
CAS: 50-44-2 · C5H4N4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 50-44-2
- Molecular Formula
- C5H4N4S
- Molecular Mass
- 152.18 g/mol
Identifiers
CAS Registry Number
50-44-2
SMILES
Sc1ncnc2[nH]cnc12
InChI Key
GLVAUDGFNGKCSF-UHFFFAOYSA-N
InChI
InChI=1S/C5H4N4S/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)
Names and Synonyms
- 6-Mercaptopurine Systematic Name
- 6H-Purine-6-thione, 1,9-dihydro- Synonym
- Purine-6-thiol Synonym
- 6H-Purine-6-thione, 1,7-dihydro- Synonym
- Purine-6(1H)-thione Synonym
- 1,9-Dihydro-6H-purine-6-thione Synonym
- 6-MP Synonym
- NSC 755 Synonym
- Leukerin Synonym
- 6-Mercaptopurine Synonym
- 7-Mercapto-1,3,4,6-tetrazaindene Synonym
- Purinethol Synonym
- Hypoxanthine, thio- Synonym
- Mercaptopurine Synonym
- Purinethiol Synonym
- 6-Mercaptopurin Synonym
- 3H-Purine-6-thiol Synonym
- 1H-Purine, 6-mercapto- Synonym
- Mercaleukin Synonym
- 6-Thiopurine Synonym
- 6-Thioxopurine Synonym
- Ismipur Synonym
- Leupurin Synonym
- Mercapurin Synonym
- Mern Synonym
- 6-Thiohypoxanthine Synonym
- 9H-Purine-6(1H)-thione Synonym
- Purine-6-thione Synonym
- 1,7-Dihydro-6H-purine-6-thione Synonym
- Purimethol Synonym
- Thiohypoxanthine Synonym
- Mercaleukim Synonym
- U 4748 Synonym
- NSC 55477 Synonym
- NSC 68293 Synonym
- Purixan Synonym
- 1,9-Dihydro-purine-6-thione Synonym
- 3,7-Dihydropurine-6-thione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 152.18 g/mol | CAS Common Chemistry |
| 152.182 g/mol | RDKit | |
| 153.06 g/mol | chempirical lib | |
| Canonical SMILES | S=C1N=CNC=2N=CNC12 | CAS Common Chemistry |
| InChI | InChI=1S/C5H4N4S/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=GLVAUDGFNGKCSF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >308 °C (decomp) | CAS Common Chemistry |
| Name | 6-Mercaptopurine | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 54.46 Ų | RDKit |
| 49.08 Ų | chempirical lib | |
| LogP | 0.6416 | RDKit |
| Molar Refractivity | 38.935700000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 152.015667128 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 152.18 g/mol. Edit any field — others recompute live.
