Synonyms: | Allononitrile,2,5-anhydro-, 3,4,6-tribenzoate, D- (8CI);2,3,5-Tri-O-benzoyl-b-D-ribofuranosyl cyanide;2,5-Anhydro-D-allononitrile3,4,6-tribenzoate;NSC 326632; |
Specification: |
The 2,3,5-Tri-O-benzoyl-beta-D-ribofuranosyl cyanide, with cas registry number 23316-67-8, has the systematic name of (2S,3S,4R,5R)-2-cyano-5-{[(phenylcarbonyl)oxy]methyl}tetrahydrofuran-3,4-diyl dibenzoate (non-preferred name). And its IUPAC name is (3,4-dibenzoyloxy-5-cyanooxolan-2-yl)methyl benzoate.
Physical properties about this chemical are: (1)ACD/LogP: 2.56; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.56; (4)ACD/LogD (pH 7.4): 2.56; (5)ACD/BCF (pH 5.5): 51.95; (6)ACD/BCF (pH 7.4): 51.95; (7)ACD/KOC (pH 5.5): 588.31; (8)ACD/KOC (pH 7.4): 588.31; (9)#H bond acceptors: 8; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 10; (12)Polar Surface Area: 111.92 Å2; (13)Index of Refraction: 1.624; (14)Molar Refractivity: 122.97 cm3; (15)Molar Volume: 348.1 cm3; (16)Polarizability: 48.75×10-24cm3; (17)Surface Tension: 62.9 dyne/cm; (18)Enthalpy of Vaporization: 94.91 kJ/mol; (19)Vapour Pressure: 1.96E-16 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following:
The 2,3,5-Tri-O-benzoyl-beta-D-ribofuranosyl cyanide is harmful by inhalation, in contact with skin and if swallowed. When use it, wear suitable protective clothing.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC[C@H]3O[C@@H](C#N)[C@H](OC(=O)c1ccccc1)[C@@H]3OC(=O)c2ccccc2)c4ccccc4
(2)InChI: InChI=1/C27H21NO7/c28-16-21-23(34-26(30)19-12-6-2-7-13-19)24(35-27(31)20-14-8-3-9-15-20)22(33-21)17-32-25(29)18-10-4-1-5-11-18/h1-15,21-24H,17H2/t21-,22+,23-,24+/m0/s1
(3)InChIKey: OFMYTVNDIRTGMR-UARRHKHWBE
(4)Std. InChI: InChI=1S/C27H21NO7/c28-16-21-23(34-26(30)19-12-6-2-7-13-19)24(35-27(31)20-14-8-3-9-15-20)22(33-21)17-32-25(29)18-10-4-1-5-11-18/h1-15,21-24H,17H2/t21-,22+,23-,24+/m0/s1
(5)Std. InChIKey: OFMYTVNDIRTGMR-UARRHKHWSA-N
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