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70838-44-7

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Basic Information
CAS No.: 70838-44-7
Name: 5'-O-BENZOYL-2,3'-ANHYDROTHYMIDINE
Article Data: 6
Molecular Structure:
Molecular Structure of 70838-44-7 (5'-O-BENZOYL-2,3'-ANHYDROTHYMIDINE)
Formula: C17H16N2O5
Molecular Weight: 328.324
Synonyms: 5'-O-Benzoyl-2,3'-anhydrothymidine;2,3'-Anhydro-5'-O-benzoylthymidine;2,5-Methano-5H,9H-pyrimido[2,1-b][1,5,3]dioxazepin-9-one,3-[(benzoyloxy)methyl]-2,3-dihydro-8-methyl-, [2R-(2a,3b,5a)]-;
Density: 1.48 g/cm3
Boiling Point: 472.4 °C at 760 mmHg
Flash Point: 239.5 °C
Appearance: Colourless solid
PSA: 79.65000
LogP: 1.45720
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Specification

The 2,5-Methano-5H,9H-pyrimido[2,1-b][1,5,3]dioxazepin-9-one,3-[(benzoyloxy)methyl]-2,3-dihydro-8-methyl-, (2R,3R,5R)- is an organic compound with the formula C17H16N2O5. With the CAS registry number 70838-44-7, it is also named as 5'-O-Benzoyl-2,3'-anhydrothymidine. The categories of the product are Bases and Related Reagents; Carbohydrates and Derivatives; Nucleotides. Besides, it can be used as an intermediate in the preparation of anti-HIV pharmaceuticals. It is colourless solid.

The physical properties of 2,5-Methano-5H,9H-pyrimido[2,1-b][1,5,3]dioxazepin-9-one,3-[(benzoyloxy)methyl]-2,3-dihydro-8-methyl-, (2R,3R,5R)- are: (1)ACD/LogP: 1.76; (2)ACD/LogD (pH 5.5): 1.76; (3)ACD/LogD (pH 7.4): 1.76; (4)ACD/BCF (pH 5.5): 12.8; (5)ACD/BCF (pH 7.4): 12.8; (6)ACD/KOC (pH 5.5): 215.85; (7)ACD/KOC (pH 7.4): 215.85; (8)#H bond acceptors: 7; (9)#Freely Rotating Bonds: 4; (10)Polar Surface Area: 77.43 Å2; (11)Index of Refraction: 1.679; (12)Molar Refractivity: 83.39 cm3; (13)Molar Volume: 220.8 cm3; (14)Polarizability: 33.05×10-24 cm3; (15)Surface Tension: 56.9 dyne/cm; (16)Density: 1.48 g/cm3; (17)Flash Point: 239.5 °C; (18)Enthalpy of Vaporization: 73.54 kJ/mol; (19)Boiling Point: 472.4 °C at 760 mmHg; (20)Vapour Pressure: 4.28E-09 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1)SMILES: Cc1cn2c(nc1=O)OC3CC2OC3COC(=O)c4ccccc4
(2)InChI: InChI=1/C17H16N2O5/c1-10-8-19-14-7-12(24-17(19)18-15(10)20)13(23-14)9-22-16(21)11-5-3-2-4-6-11/h2-6,8,12-14H,7,9H2,1H3/t12-,13+,14+/m0/s1
(3)InChIKey: WUQUVOAMQGVMKB-BFHYXJOUBW
(4)Std. InChI: InChI=1S/C17H16N2O5/c1-10-8-19-14-7-12(24-17(19)18-15(10)20)13(23-14)9-22-16(21)11-5-3-2-4-6-11/h2-6,8,12-14H,7,9H2,1H3/t12-,13+,14+/m0/s1
(5)Std. InChIKey: WUQUVOAMQGVMKB-BFHYXJOUSA-N