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56822-33-4

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Basic Information
CAS No.: 56822-33-4
Name: 3',5'-Di-O-mesylthymidine
Article Data: 24
Molecular Structure:
Molecular Structure of 56822-33-4 (3',5'-Di-O-mesylthymidine)
Formula: C12H18N2O9S2
Molecular Weight: 398.415
Synonyms: 3',5'-Bis-O-(methylsulfonyl)thymidine;
Density: 1.59 g/cm3
PSA: 167.59000
LogP: 0.61510
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    3',5'-DI-O-MESYLTHYMIDINE

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    3',5'-DI-O-MESYLTHYMIDINEAppearance:white crystalline powder Storage:Store in dry, dark and ventilated place Package:25KG drum Application:intermediate Transportation:by air, by sea, by express

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    3',5'-DI-O-MESYLTHYMIDINE

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Specification

The 3',5'-Di-O-mesylthymidine has the CAS registry number 56822-33-4. It belongs to the product categories of Miscellaneous Biochemicals; Stavudine. This chemical's molecular formula is C12H18N2O9S2 and molecular weight is 398.41. What's more, its systematic name is 3',5'-bis-O-(methylsulfonyl)thymidine.

Physical properties of 3',5'-Di-O-mesylthymidine are: (1)ACD/LogP: -0.32; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -2; (4)ACD/LogD (pH 7.4): -2; (5)ACD/BCF (pH 5.5): 1; (6)ACD/KOC (pH 5.5): 2; (7)#H bond acceptors: 11; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 6; (10)Polar Surface Area: 162.14 Å2; (11)Index of Refraction: 1.585; (12)Molar Refractivity: 83.766 cm3; (13)Molar Volume: 249.806 cm3; (14)Polarizability: 33.208×10-24cm3; (15)Surface Tension: 67.001 dyne/cm; (16)Density: 1.595 g/cm3.

You can still convert the following datas into molecular structure:
(1)SMILES: O=S(=O)(OC[C@H]2O[C@@H](N\1C(=O)NC(=O)/C(=C/1)C)C[C@@H]2OS(=O)(=O)C)C
(2)InChI: InChI=1S/C12H18N2O9S2/c1-7-5-14(12(16)13-11(7)15)10-4-8(23-25(3,19)20)9(22-10)6-21-24(2,17)18/h5,8-10H,4,6H2,1-3H3,(H,13,15,16)/t8-,9+,10+/m0/s1
(3)InChIKey: JPBRYDQRCOMYRY-IVZWLZJFSA-N