Back to Search
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
Names and Synonyms:
6-Mercaptopurine
6H-Purine-6-thione, 1,9-dihydro-
Purine-6-thiol
6H-Purine-6-thione, 1,7-dihydro-
Purine-6(1H)-thione
1,9-Dihydro-6H-purine-6-thione
6-MP
NSC 755
Leukerin
6-Mercaptopurine
7-Mercapto-1,3,4,6-tetrazaindene
Purinethol
Hypoxanthine, thio-
Mercaptopurine
Purinethiol
6-Mercaptopurin
3H-Purine-6-thiol
1H-Purine, 6-mercapto-
Mercaleukin
6-Thiopurine
6-Thioxopurine
Ismipur
Leupurin
Mercapurin
Mern
6-Thiohypoxanthine
9H-Purine-6(1H)-thione
Purine-6-thione
1,7-Dihydro-6H-purine-6-thione
Purimethol
Thiohypoxanthine
Mercaleukim
U 4748
NSC 55477
NSC 68293
Purixan
1,9-Dihydro-purine-6-thione
3,7-Dihydropurine-6-thione
Identifiers:
SMILES:
Sc1ncnc2[nH]cnc12
InChI:
InChI=1S/C5H4N4S/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)
Key Properties
Melting Point
>308 °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 | 152.18 g/mol | CAS Common Chemistry |
| 152.182 g/mol | RDKit | |
| 152.015667128 g/mol | RDKit | |
| 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 |
| LogP | 0.6416 | RDKit |
| Molar Refractivity | 38.935700000000004 | RDKit |
