CAS No.116371-67-6,2'-Deoxy-2',2'-difluoro-5'-cytidylic Acid Suppliers

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Basic Information

Molecular Structure:
CAS No.:	116371-67-6
Name:	2'-Deoxy-2',2'-difluoro-5'-cytidylic Acid
Article Data:	10

Formula:	C₉H₁₂F₂N₃O₇P
Molecular Weight:	343.178
Synonyms:	[(2R,3S,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-4,4-difluoro-3-hydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate;
Density:	2.095 g/cm³
Melting Point:	151-153?C
Boiling Point:	618.3 °C at 760 mmHg
Flash Point:	327.736 °C
PSA:	166.94000
LogP:	-0.59040

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Specification

The 5'-Cytidylic acid,2'-deoxy-2',2'-difluoro-(9CI) with CAS registry number of 116371-67-6 belongs to the classes of Intermediates & Fine Chemicals; Pharmaceuticals; Phosphorylating and Phosphitylating Agents. The IUPAC name is [(2R,3S,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-4,4-difluoro-3-hydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate. In addition, the formula is C₉H₁₂F₂N₃O₇P and the molecular weight is 343.178.

Physical properties about this chemical are: (1)ACD/BCF (pH 5.5): 1; (2)ACD/BCF (pH 7.4): 1; (3)ACD/KOC (pH 5.5): 1; (4)ACD/KOC (pH 7.4): 1; (5)#H bond acceptors: 10; (6)#H bond donors: 5; (7)#Freely Rotating Bonds: 5; (8)Polar Surface Area: 164.72 Å²; (9)Index of Refraction: 1.681; (10)Molar Refractivity: 62.016 cm³; (11)Molar Volume: 163.835 cm³; (12)Polarizability: 24.585 ×10^-24cm³; (13)Surface Tension: 92.054 dyne/cm; (14)Density: 2.095 g/cm³; (15)Flash Point: 327.736 °C; (16)Enthalpy of Vaporization: 105.108 kJ/mol; (17)Boiling Point: 618.3 °C at 760 mmHg; (18)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: c1cn(c(=O)nc1N)[C@H]2C([C@H]([C@H](O2)COP(=O)(O)O)O)(F)F
(2)InChI: InChI=1/C9H12F2N3O7P/c10-9(11)6(15)4(3-20-22(17,18)19)21-7(9)14-2-1-5(12)13-8(14)16/h1-2,4,6-7,15H,3H2,(H2,12,13,16)(H2,17,18,19)/t4-,6+,7-/m1/s1
(3)InChIKey: KNTREFQOVSMROS-PRMYIZFSBU