![2-Propanone, [(9-beta-d-ribofuranosyl-9h-purin-6-yl)thio]-](/cid/40-191-5/2-Propanone-9-beta-d-ribofuranosyl-9h-purin-6-yl-thio.png "2-Propanone, [(9-beta-d-ribofuranosyl-9h-purin-6-yl)thio]-")
- InChI
- InChI=1S/C13H16N4O5S/c1-6(19)3-23-12-8-11(14-4-15-12)17(5-16-8)13-10(21)9(20)7(2-18)22-13/h4-5,7,9-10,13,18,20-21H,2-3H2,1H3
- InChI Key
- YFMRPNGBHLFTOL-UHFFFAOYSA-N
- Formula
- C13H16N4O5S
- SMILES
-
CC(=O)CSc1ncnc2c1ncn2C1OC(CO)C
(O)C1O - Molecular Weight1
- 340.36
- CAS
- 71052-74-9
- 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 | 0.9867 | Relay (1.0) Calculated Property | |
| ΔfG° | -110.48 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -521.46 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 157.94 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.57 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.89 | Relay (1.0) Calculated Property | |
| logPoct/wat | -0.881 | Crippen Calculated Property | |
| McVol | 225.570 | ml/mol | McGowan Calculated Property |
| Pc | 2332.04 | kPa | Relay (1.0-beta) Calculated Property |
| Tboil | 728.99 | K | Relay (1.0) Calculated Property |
| Tc | 1123.57 | K | Relay (1.0) Calculated Property |
| Tfus | 428.98 | K | Relay (1.0) Calculated Property |
| Vc | 0.835 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to 2-Propanone, [(9-beta-d-ribofuranosyl-9h-purin-6-yl)thio]-.
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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