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3066-86-2

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Basic Information
CAS No.: 3066-86-2
Name: 5-BROMOCYTIDINE
Article Data: 11
Molecular Structure:
Molecular Structure of 3066-86-2 (5-BROMOCYTIDINE)
Formula: C9H12BrN3O5
Molecular Weight: 322.115
Synonyms: 5-Bromocytidine;
EINECS: 500-100-4
Density: 2.284 g/cm3
Melting Point: 183-185 °C
Boiling Point: 555.408 °C at 760 mmHg
Flash Point: 289.701 °C
PSA: 130.83000
LogP: -1.21930
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Specification

The Cytidine, 5-bromo-(7CI,8CI,9CI) is an organic compound with the formula C9H12BrN3O5. With the CAS registry number 3066-86-2, its systematic name is 5-bromocytidine.

Physical properties of Cytidine, 5-bromo-(7CI,8CI,9CI): (1)ACD/LogP: -0.95; (2)# of Rule of 5 Violations: 1; (3)#H bond acceptors: 8; (4)#H bond donors: 5; (5)#Freely Rotating Bonds: 5; (6)Index of Refraction: 1.799; (7)Molar Refractivity: 60.2 cm3; (8)Molar Volume: 141.011 cm3; (9)Surface Tension: 93.663 dyne/cm; (10)Density: 2.284 g/cm3; (11)Flash Point: 289.701 °C; (12)Enthalpy of Vaporization: 96.16 kJ/mol; (13)Boiling Point: 555.408 °C at 760 mmHg; (14)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: BrC=1\C(=N/C(=O)N(C=1)[C@@H]2O[C@@H]([C@@H](O)[C@H]2O)CO)\N
(2)InChI: InChI=1/C9H12BrN3O5/c10-3-1-13(9(17)12-7(3)11)8-6(16)5(15)4(2-14)18-8/h1,4-6,8,14-16H,2H2,(H2,11,12,17)/t4-,5-,6-,8-/m1/s1
(3)InChIKey: HRDXGYQCVPZEJE-UAKXSSHOBA