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Molecule
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
Identifiers
CAS Registry Number
6112-76-1
SMILES
O.Sc1ncnc2[nH]cnc12
InChI Key
WFFQYWAAEWLHJC-UHFFFAOYSA-N
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
Names and Synonyms
- 6-Mercaptopurine Monohydrate Systematic Name
- 6H-Purine-6-thione, 1,2,3,9-tetrahydro-, hydrate (1:1) Synonym
- Purine-6-thiol, monohydrate Synonym
- 6H-Purine-6-thione, 1,7-dihydro-, monohydrate Synonym
- 6-Mercaptopurine monohydrate Synonym
- 9H-Purine-6-thiol hydrate Synonym
- Xaluprine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 170.20 g/mol | CAS Common Chemistry |
| 170.197 g/mol | RDKit | |
| 171.075 g/mol | chempirical lib | |
| 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 |
| -0.1831 | RDKit | |
| Molar Refractivity | 42.549500000000016 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 170.026231812 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
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MW = 170.20 g/mol. Edit any field — others recompute live.
