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52497-68-4

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Basic Information
CAS No.: 52497-68-4
Name: THYMIDINE, [METHYL-3H]
Molecular Structure:
Molecular Structure of 52497-68-4 (THYMIDINE, [METHYL-3H])
Formula: C10H11T3N2O5
Molecular Weight: 244.24
Synonyms: Thymidine-methyl-t3(6CI);[5-methyl-3H]-Thymidine;
Appearance: aqueous solution
Hazard Symbols: RadioactiveR
Transport Information: UN 2910
PSA: 104.55000
LogP: -1.51430
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Specification

This chemical is called Thymidine-alpha,alpha,alpha-t3, and its systematic name is (3H3)thymidine. With the molecular formula of C10H11T3N2O5, its molecular weight is 244.24. The CAS registry number of this chemical is 52497-68-4. Additionally, it should be stored at 2-8°C.

Other characteristics of the Thymidine-alpha,alpha,alpha-t3 can be summarised as followings: (1)ACD/LogP: -1.11; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.11; (4)ACD/LogD (pH 7.4): -1.12; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 5.92; (8)ACD/KOC (pH 7.4): 5.84; (9)#H bond acceptors: 7; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 68.31 Å2.

Uses of this chemical: The Thymidine-alpha,alpha,alpha-t3 could react with chloro-bis-(4-methoxy-phenyl)-phenyl-methane, and obtain the (methyl-3H)-5'-O-(4,4'-Dimethoxytrityl)thymidine. This reaction needs the reagent of pyridine. The yield is 86 %. In addition, this reaction should be taken at the temperature of 0 °C.

[a-3H]thymidine and chloro-bis-(4-methoxy-phenyl)-phenyl-methane(methyl-3H)-5'-O-(4,4'-Dimethoxytrityl)thymidine

You can still convert the following datas into molecular structure: 
1.SMILES: [3H]C([3H])([3H])C=1C(=O)NC(=O)N(C=1)[C@@H]2O[C@@H]([C@@H](O)C2)CO
2.InChI: InChI=1/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1/i1T3
3.InChIKey: IQFYYKKMVGJFEH-XZWYYBDSFT