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25953-14-4

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Basic Information
CAS No.: 25953-14-4
Name: 5'-IODO-5'-DEOXYTHYMIDINE
Molecular Structure:
Molecular Structure of 25953-14-4 (5'-IODO-5'-DEOXYTHYMIDINE)
Formula: C10H13IN2O4
Molecular Weight: 352.129
Synonyms: 5'-Iodo-5'-deoxythymidine;NSC 338954;5'-Deoxy-5'-iodothymidine;
Density: 1.871 g/cm3
PSA: 84.32000
LogP: -0.07160
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Specification

The Thymidine,5'-deoxy-5'-iodo-, with the CAS registry number 25953-14-4, is also known as 5'-Deoxy-5'-iodothymidine. This chemical's molecular formula is C10H13IN2O4 and molecular weight is 352.13. What's more, its systematic name is 1-(2,5-Dideoxy-5-iodopentofuranosyl)-5-methylpyrimidine-2,4(1H,3H)-dione. 

Physical properties of Thymidine,5'-deoxy-5'-iodo- are: (1)ACD/LogP: 0.02; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.02; (4)ACD/LogD (pH 7.4): 0.01; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 24.3; (8)ACD/KOC (pH 7.4): 23.95; (9)#H bond acceptors: 6; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 59.08 Å2; (13)Index of Refraction: 1.634; (14)Molar Refractivity: 67.27 cm3; (15)Molar Volume: 188.1 cm3; (16)Polarizability: 26.67×10-24 cm3; (17)Surface Tension: 61.7 dyne/cm; (18)Density: 1.871 g/cm3.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC1=CN(C(=O)NC1=O)C2CC(C(O2)CI)O
(2)InChI: InChI=1S/C10H13IN2O4/c1-5-4-13(10(16)12-9(5)15)8-2-6(14)7(3-11)17-8/h4,6-8,14H,2-3H2,1H3,(H,12,15,16)
(3)InChIKey: LEQXAJKTJWCXEC-UHFFFAOYSA-N