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CAS No.: | 7236-57-9 |
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Name: | Thymidine, 4-thio- |
Article Data: | 10 |
Molecular Structure: | |
Formula: | C10H14N2O4S |
Molecular Weight: | 258.298 |
Synonyms: | 4-Thiothymidine;NSC 127514;NSC 517760; |
Density: | 1.52g/cm3 |
PSA: | 119.57000 |
LogP: | -0.14500 |
The Thymidine, 4-thio-, with CAS registry number 7236-57-9, has the systematic name of 1-(2-deoxy-β-D-erythro-pentofuranosyl)-5-methyl-4-thioxo-3,4-dihydropyrimidin-2(1H)-one. Besides this, it is also called 4-thiothymidine. And the chemical formula of this chemical is C10H14N2O4S.
Physical properties of Thymidine, 4-thio-: (1)ACD/LogP: -0.07; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.17; (4)ACD/LogD (pH 7.4): -1.32; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 17.39; (8)ACD/KOC (pH 7.4): 1.22; (9)#H bond acceptors: 6; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 83.33 Å2; (13)Index of Refraction: 1.672; (14)Molar Refractivity: 63.44 cm3; (15)Molar Volume: 169.3 cm3; (16)Polarizability: 25.15×10-24cm3; (17)Surface Tension: 82.1 dyne/cm; (18)Density: 1.52 g/cm3.
You can still convert the following datas into molecular structure:
(1)SMILES: S=C/1NC(=O)N(\C=C\1C)[C@@H]2O[C@@H]([C@@H](O)C2)CO
(2)InChI: InChI=1/C10H14N2O4S/c1-5-3-12(10(15)11-9(5)17)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
(3)InChIKey: AVKSPBJBGGHUMW-XLPZGREQBH
(4)Std. InChI: InChI=1S/C10H14N2O4S/c1-5-3-12(10(15)11-9(5)17)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
(5)Std. InChIKey: AVKSPBJBGGHUMW-XLPZGREQSA-N