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| CAS No.: | 28585-51-5 |
|---|---|
| Name: | 2-Thiothymidine |
| Article Data: | 10 |
| Molecular Structure: | |
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| Formula: | C10H14N2O4S |
| Molecular Weight: | 258.298 |
| Synonyms: | 2-THIOTHYMIDINE;1-[(2R,4S,5R)-4-Hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-sulfanylidenepyrimidin-4-one;2-Thio-2-deoxythymidine |
| Density: | 1.52 g/cm3 |
| PSA: | 119.57000 |
| LogP: | -0.14500 |
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- Total:22 Page 1 of 1 1
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Specification
The 2-Thiothymidine, with the CAS registry number 28585-51-5, is also known as Thymidine, 2-thio-. This chemical's molecular formula is C10H14N2O4S and formula weight is 258.29. What's more, its IUPAC name is 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-sulfanylidenepyrimidin-4-one.
Physical properties of 2-Thiothymidine are: (1)ACD/LogP: -0.31; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.32; (4)ACD/LogD (pH 7.4): -0.69; (5)ACD/BCF (pH 5.5): 1; (6)ACD/KOC (pH 5.5): 15.91; (7)ACD/KOC (pH 7.4): 6.72; (8)#H bond acceptors: 6; (9)#H bond donors: 3; (10)#Freely Rotating Bonds: 4; (11)Polar Surface Area: 83.33 Å2; (12)Index of Refraction: 1.672; (13)Molar Refractivity: 63.44 cm3; (14)Molar Volume: 169.3 cm3; (15)Surface Tension: 82.1 dyne/cm; (16)Density: 1.52 g/cm3.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC1=CN(C(=S)NC1=O)C2CC(C(O2)CO)O
(2)Isomeric SMILES: CC1=CN(C(=S)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)O
(3)InChI: InChI=1S/C10H14N2O4S/c1-5-3-12(10(17)11-9(5)15)8-2-6(14)7(4-13)16-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,17)/t6-,7+,8+/m0/s1
(4)InChIKey: PISWNSOQFZRVJK-XLPZGREQSA-N