- InChI
- InChI=1S/C5H4N4OS/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)
- InChI Key
- XNHFAGRBSMMFKL-UHFFFAOYSA-N
- Formula
- C5H4N4OS
- SMILES
- Oc1nc(S)nc2[nH]cnc12
- Molecular Weight1
- 168.18
- CAS
- 2487-40-3
- Other Names
-
- 6H-Purin-6-one, 1,2,3,7-tetrahydro-2-thioxo-
- Xanthine, 2-thio-
- 2-Mercapto-6-hydroxypurine
- 2-Thioxanthine
- 6-Hydroxypurine-2-thiol
- 1,2,3,7-Tetrahydro-2-thioxo-6H-purin-6-one
- 2-Thio-6-oxypurine
- Hypoxanthine, 2-mercapto-
- 2-Mercaptohypoxanthine
- 6H-Purin-6-one, 1,2,3,9-tetrahydro-2-thioxo-
- NSC 36822
- NSC 680828
- ω : Acentric Factor.
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- IE : Ionization energy (eV).
- log10WS : Log10 of Water solubility in mol/l.
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pc : Critical Pressure (kPa).
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- Vc : Critical Volume (m3/kmol).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 0.6272 | Relay (1.0) Calculated Property | |
| ΔfG° | 204.99 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | 60.29 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 139.04 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.17 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.49 | Relay (1.0) Calculated Property | |
| logPoct/wat | -0.135 | Crippen Calculated Property | |
| McVol | 104.530 | ml/mol | McGowan Calculated Property |
| Pc | 7126.49 | kPa | Relay (1.0-beta) Calculated Property |
| Tboil | 595.58 | K | Relay (1.0) Calculated Property |
| Tc | 967.73 | K | Relay (1.0) Calculated Property |
| Tfus | 667.35 | K | Relay (1.0) Calculated Property |
| Vc | 0.375 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to 6-Hydroxy-2-mercaptopurine.
Sources
- Cheméo Relay (1.0)
- Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- Crippen Method
- McGowan Method
- NIST Webbook
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