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205171-04-6

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Basic Information
CAS No.: 205171-04-6
Name: 6-Chloro-9-(2,3,5-tri-O-benzoyl-2-C-methyl-beta-D-ribofuranosyl)-9H-purine
Article Data: 7
Molecular Structure:
Molecular Structure of 205171-04-6 (6-Chloro-9-(2,3,5-tri-O-benzoyl-2-C-methyl-beta-D-ribofuranosyl)-9H-purine)
Formula: C32H25ClN4O7
Molecular Weight: 613.026
Synonyms: 6-CHLORO-9-(2,3,5-TRI-O-BENZOYL-2-C-METHYL-BETA-D-RIBOFURANOSYL)-9H-PURINE;6-Chloro-9-(2,3,5-tri-O-benzoyl-2-C-Methyl-β-D-ribofuranosyl)-9H-purine
Density: 1.419 g/cm3
Boiling Point: 757.022 °C at 760 mmHg
Flash Point: 411.632 °C
PSA: 131.73000
LogP: 5.07540
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Specification

The 6-Chloro-9-(2,3,5-tri-O-benzoyl-2-C-methyl-beta-D-ribofuranosyl)-9H-purine with its cas register number is 205171-04-6. It also can be called as 9H-Purine,6-chloro-9-(2,3,5-tri-O-benzoyl-2-C-methyl-b-D-ribofuranosyl)- and the Systematic name about this chemical is 6-chloro-9-(2,3,5-tri-O-benzoyl-2-C-methyl-beta-D-ribofuranosyl)-9H-purine.

Physical properties about 6-Chloro-9-(2,3,5-tri-O-benzoyl-2-C-methyl-beta-D-ribofuranosyl)-9H-purine are: (1)ACD/LogP: 7.25; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): 8; (4)ACD/LogD (pH 7.4): 8; (5)ACD/BCF (pH 5.5): 569644; (6)ACD/BCF (pH 7.4): 569659; (7)ACD/KOC (pH 5.5): 458595; (8)ACD/KOC (pH 7.4): 458607; (9)#H bond acceptors: 11; (10)#Freely Rotating Bonds: 11; (11)Polar Surface Area: 131.73Å2; (12)Index of Refraction: 1.667; (13)Molar Refractivity: 160.913 cm3; (14)Molar Volume: 432.085 cm3; (15)Polarizability: 63.791x10-24cm3; (16)Surface Tension: 56.458 dyne/cm; (17)Enthalpy of Vaporization: 110.289 kJ/mol.

You can still convert the following datas into molecular structure:
(1)SMILES: Clc6ncnc1c6ncn1[C@@H]4O[C@@H]([C@@H](OC(=O)c2ccccc2)[C@]4(OC(=O)c3ccccc3)C)COC(=O)c5ccccc5
(2)InChI: InChI=1/C32H25ClN4O7/c1-32(44-30(40)22-15-9-4-10-16-22)25(43-29(39)21-13-7-3-8-14-21)23(17-41-28(38)20-11-5-2-6-12-20)42-31(32)37-19-36-24-26(33)34-18-35-27(24)37/h2-16,18-19,23,25,31H,17H2,1H3/t23-,25-,31-,32-/m1/s1
(3)InChIKey: LSZDBTSFULCQHJ-KHWZNAFNBE
(4)Std. InChI: InChI=1S/C32H25ClN4O7/c1-32(44-30(40)22-15-9-4-10-16-22)25(43-29(39)21-13-7-3-8-14-21)23(17-41-28(38)20-11-5-2-6-12-20)42-31(32)37-19-36-24-26(33)34-18-35-27(24)37/h2-16,18-19,23,25,31H,17H2,1H3/t23-,25-,31-,32-/m1/s1
(5)Std. InChIKey: LSZDBTSFULCQHJ-KHWZNAFNSA-N