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5-Bromo-2'-deoxycytidine

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Name

5-Bromo-2'-deoxycytidine

EINECS 213-824-2
CAS No. 1022-79-3 Density 2.13 g/cm3
PSA 110.60000 LogP -0.19010
Solubility N/A Melting Point N/A
Formula C9H12BrN3O4 Boiling Point 510.81 °C at 760 mmHg
Molecular Weight 306.116 Flash Point 262.728 °C
Transport Information N/A Appearance N/A
Safety 22-36 Risk Codes 40
Molecular Structure Molecular Structure of 1022-79-3 (5-Bromo-2'-deoxycytidine) Hazard Symbols Xn
Synonyms

5-Bromodeoxycytidine;NSC 61765;4-Amino-5-bromo-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;

Article Data 8

5-Bromo-2'-deoxycytidine Specification

The CAS register number of 5-Bromo-2'-deoxycytidine is 1022-79-3. It also can be called as Cytidine,5-bromo-2'-deoxy- and the IUPAC name about this chemical is 4-amino-5-bromo-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one. The molecular formula about this chemical is C9H12BrN3O4 and the molecular weight is 306.11. It belongs to the Nucleotides and Nucleic Acids. This chemical can be incorporated into DNA in the presence of DNA polymerase, replacing dCTP.

Physical properties about 5-Bromo-2'-deoxycytidine are: (1)ACD/LogP: -0.98; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 6.97; (5)ACD/KOC (pH 7.4): 6.98; (6)#H bond acceptors: 7; (7)#H bond donors: 4; (8)#Freely Rotating Bonds: 4; (9)Polar Surface Area: 63.6Å2; (10)Index of Refraction: 1.763; (11)Molar Refractivity: 59.34 cm3; (12)Molar Volume: 143.7 cm3; (13)Polarizability: 23.52x10-24cm3; (14)Surface Tension: 82.4 dyne/cm; (15)Flash Point: 262.7 °C; (16)Enthalpy of Vaporization: 89.98 kJ/mol; (17)Boiling Point: 510.8 °C at 760 mmHg; (18)Vapour Pressure: 1.43E-12 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Br\C\1=C\N(C(=O)/N=C/1/N)[C@H]2C[C@H](O)[C@@H](CO)O2
(2)InChI: InChI=1/C9H12BrN3O4/c10-4-2-13(9(16)12-8(4)11)7-1-5(15)6(3-14)17-7/h2,5-7,14-15H,1,3H2,(H2,11,12,16)/t5-,6+,7+/m0/s1
(3)InChIKey: KISUPFXQEHWGAR-RRKCRQDMBR
(4)Std. InChI: InChI=1S/C9H12BrN3O4/c10-4-2-13(9(16)12-8(4)11)7-1-5(15)6(3-14)17-7/h2,5-7,14-15H,1,3H2,(H2,11,12,16)/t5-,6+,7+/m0/s1
(5)Std. InChIKey: KISUPFXQEHWGAR-RRKCRQDMSA-N

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