5-Iodo-2'-deoxycytidine

The CAS register number of Ibacitabine is 611-53-0. It also can be called as 5-Iodo-2'-deoxycytidine and the systematic name about this chemical is 4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidin-2-one. The molecular formula about this chemical is C₉H₁₂IN₃O₄ and the molecular weight is 353.11. It belongs to the following product categories which include Amino Acids; Biochemicals and Reagents; Nucleoside Analogs; Nucleosides, Nucleotides, Oligonucleotides and so on. This chemical is antiherpetic agent.

Physical properties about Ibacitabine are: (1)ACD/LogP: -0.69; (2)ACD/LogD (pH 5.5): -0.69; (3)ACD/LogD (pH 7.4): -0.69; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 10.03; (7)ACD/KOC (pH 7.4): 10.04; (8)#H bond acceptors: 7; (9)#H bond donors: 4; (10)#Freely Rotating Bonds: 4; (11)Polar Surface Area: 63.6Ų; (12)Index of Refraction: 1.814; (13)Molar Refractivity: 64.44 cm³; (14)Molar Volume: 148.7 cm³; (15)Polarizability: 25.54x10^-24cm³; (16)Surface Tension: 85.3 dyne/cm; (17)Enthalpy of Vaporization: 91.54 kJ/mol; (18)Boiling Point: 522.1 °C at 760 mmHg; (19)Vapour Pressure: 4.39E-13 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
This chemical is harmful if swallowed. It is irritating to eyes, respiratory system and skin. It may cause sensitization by inhalation and skin contact. This chemical has possible risk of harm to the unborn child. When you are using it, wear suitable protective clothing, gloves and eye/face protection, you should also do not breathe vapour. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: IC=1\C(=N/C(=O)N(C=1)[C@@H]2O[C@@H]([C@@H](O)C2)CO)\N
(2)InChI: InChI=1/C9H12IN3O4/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: WEVJJMPVVFNAHZ-RRKCRQDMBC
(4)Std. InChI: InChI=1S/C9H12IN3O4/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: WEVJJMPVVFNAHZ-RRKCRQDMSA-N