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Basic Information
CAS No.: 2140-25-2
Name: 5'-O-Acetyl Adenosine
Molecular Structure:
Molecular Structure of 2140-25-2 (5'-O-Acetyl Adenosine)
Formula: C12H15N5O5
Molecular Weight: 309.282
Synonyms: Adenosine 5-acetate;
Density: 1.86 g/cm3
Melting Point: 143 °C
Boiling Point: 636.1 °C at 760 mmHg
Flash Point: 338.5 °C
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Specification

The CAS registry number of [5-(6-Aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl acetate is 2140-25-2. The systematic name is 9-(5-O-acetylpentofuranosyl)-9H-purin-6-amine. In addition, the molecular formula is C12H15N5O5 and the molecular weight is 309.28. What's more, it should be stored in a cool and dry place.

Physical properties about this chemical are: (1)ACD/LogP: 0.29; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 0.28; (4)ACD/LogD (pH 7.4): 0.28; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 33.63; (8)ACD/KOC (pH 7.4): 34.04; (9)#H bond acceptors: 10; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 100.83 Å2; (13)Index of Refraction: 1.791; (14)Molar Refractivity: 70.38 cm3; (15)Molar Volume: 165.9 cm3; (16)Polarizability: 27.9 ×10-24cm3; (17)Surface Tension: 83.4 dyne/cm; (18)Density: 1.86 g/cm3; (19)Flash Point: 338.5 °C; (20)Enthalpy of Vaporization: 98.78 kJ/mol; (21)Boiling Point: 636.1 °C at 760 mmHg; (22)Vapour Pressure: 4.71E-17 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)C
(2)InChI: InChI=1/C12H15N5O5/c1-5(18)21-2-6-8(19)9(20)12(22-6)17-4-16-7-10(13)14-3-15-11(7)17/h3-4,6,8-9,12,19-20H,2H2,1H3,(H2,13,14,15)
(3)InChIKey: RMIAANGDAQJRIT-UHFFFAOYAV