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72218-68-9

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Basic Information
CAS No.: 72218-68-9
Name: 2'-Bromo-2'-deoxyuridine
Molecular Structure:
Molecular Structure of 72218-68-9 (2'-Bromo-2'-deoxyuridine)
Formula: C9H11BrN2O5
Molecular Weight: 307.10
Synonyms: 2'-Bromo-2'-deoxyuridine;2'-Brdu;1-[(2R,3R,4R,5R)-3-bromo-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimi dine-2,4-dione;
Density: 1.882 g/cm3
Solubility: Soluble in water.
PSA: 104.55000
LogP: -1.44930
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Specification

The 2'-Bromo-2'-deoxyuridine with the CAS number 72218-68-9 is also called Uridine,2'-(bromo-82Br)-2'-deoxy- (9CI). The IUPAC name is 1-[(2R,3R,4R,5R)-3-bromo-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione. Its molecular formula is C9H11BrN2O5.

The properties of the 2'-Bromo-2'-deoxyuridine are: (1)ACD/LogP: -0.93; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.93; (4)ACD/LogD (pH 7.4): -1; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 7.4; (8)ACD/KOC (pH 7.4): 6.33; (9)#H bond acceptors: 7; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 68.31 Å2; (13)Index of Refraction: 1.641; (14)Molar Refractivity: 58.92 cm3; (15)Molar Volume: 163.1 cm3; (16)Polarizability: 23.36×10-24cm3; (17)Surface Tension: 76.7 dyne/cm.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C/1NC(=O)N(\C=C\1)[C@@H]2O[C@@H]([C@@H](O)[C@H]2Br)CO
(2)InChI: InChI=1/C9H11BrN2O5/c10-6-7(15)4(3-13)17-8(6)12-2-1-5(14)11-9(12)16/h1-2,4,6-8,13,15H,3H2,(H,11,14,16)/t4-,6-,7-,8-/m1/s1
(3)InChIKey: FEUDNSHXOOLCEY-XVFCMESIBV