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6-Mercaptopurine Monohydrate
CAS: 6112-76-1 | C5H6N4OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6112-76-1
Molecular Formula:
C5H6N4OS
Molecular Mass:
170.20 g/mol
Names and Synonyms:
6-Mercaptopurine Monohydrate
6H-Purine-6-thione, 1,2,3,9-tetrahydro-, hydrate (1:1)
Purine-6-thiol, monohydrate
6H-Purine-6-thione, 1,7-dihydro-, monohydrate
6-Mercaptopurine monohydrate
9H-Purine-6-thiol hydrate
Xaluprine
Identifiers:
SMILES:
O.Sc1ncnc2[nH]cnc12
InChI:
InChI=1S/C5H4N4S.H2O/c10-5-3-4(7-1-6-3)8-2-9-5;/h1-2H,(H2,6,7,8,9,10);1H2
Key Properties
Melting Point
313-315 °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 | 170.20 g/mol | CAS Common Chemistry |
| 170.197 g/mol | RDKit | |
| 170.026231812 g/mol | RDKit | |
| Canonical SMILES | S=C1N=CNC=2N=CNC12.O | CAS Common Chemistry |
| InChI | InChI=1S/C5H4N4S.H2O/c10-5-3-4(7-1-6-3)8-2-9-5;/h1-2H,(H2,6,7,8,9,10);1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=WFFQYWAAEWLHJC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 313-315 °C (decomp) | CAS Common Chemistry |
| Name | 6-Mercaptopurine monohydrate | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 85.96 Ų | RDKit |
| LogP | -0.1831000000000002 | RDKit |
| Molar Refractivity | 42.549500000000016 | RDKit |
