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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 Weight:
152.182 g/mol
Names and Synonyms:
6-Mercaptopurine
3,7-Dihydropurine-6-thione
1,9-Dihydro-purine-6-thione
Purixan
NSC 68293
NSC 55477
U 4748
Mercaleukim
Thiohypoxanthine
Purimethol
1,7-Dihydro-6H-purine-6-thione
Purine-6-thione
9H-Purine-6(1H)-thione
6-Thiohypoxanthine
Mern
Mercapurin
Leupurin
Ismipur
6-Thioxopurine
6-Thiopurine
Mercaleukin
1H-Purine, 6-mercapto-
3H-Purine-6-thiol
6-Mercaptopurin
Purinethiol
Mercaptopurine
Hypoxanthine, thio-
Purinethol
7-Mercapto-1,3,4,6-tetrazaindene
6-Mercaptopurine
Leukerin
NSC 755
6-MP
1,9-Dihydro-6H-purine-6-thione
Purine-6(1H)-thione
6H-Purine-6-thione, 1,7-dihydro-
Purine-6-thiol
6H-Purine-6-thione, 1,9-dihydro-
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)
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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 152.18 g/mol | Legacy Database |
| cas-canonical-smile | S=C1N=CNC=2N=CNC12 | Legacy Database | |
| cas-inchi | InChI=1S/C5H4N4S/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10) | Legacy Database | |
| cas-inchi-key | InChIKey=GLVAUDGFNGKCSF-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | >308 °C (decomp) | Legacy Database | |
| cas-name | 6-Mercaptopurine | Legacy Database | |
| LogP | 0.6416 | RDKit | |
| Molecular | Molecular Weight | 152.182 g/mol | RDKit |
| Exact | Exact Molecular Weight | 152.015667128 g/mol | RDKit |
| Heavy | Heavy Atom Count | 10 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit | |
| Rotatable | Rotatable Bonds | 0 count | RDKit |
| Aromatic | Aromatic Ring Count | 2 count | RDKit |
| Topological | Topological Polar Surface Area | 54.46 Ų | RDKit |
| Molar | Molar Refractivity | 38.935700000000004 | RDKit |
