Name: 2',3'-O-Isopropylideneadenosine
SKU: 362-75-4

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Basic Information

Molecular Structure:
CAS No.:	362-75-4
Name:	2',3'-O-Isopropylideneadenosine
Article Data:	114

Formula:	C₁₃H₁₇N₅O₄
Molecular Weight:	307.309
Synonyms:	Adenosine, 2',3'-O-(l-methylethylidene)-;
EINECS:	206-650-3
Density:	1.8 g/cm³
Melting Point:	221-222 °C(lit.)
Boiling Point:	570.5 °C at 760 mmHg
Flash Point:	298.8 °C
Appearance:	Crystalline
Safety:	22-24/25
PSA:	117.54000
LogP:	0.39950

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Specification

The 2',3'-O-Isopropylideneadenosine, with the CAS registry number 362-75-4 and EINECS registry number 206-650-3, has the systematic name of 2',3'-O-(1-methylethylidene)adenosine. And the molecular formula of the chemical is C₁₃H₁₇N₅O₄. What's more, while dealing with this chemical, you should not breathe dust and then try to avoid contacting with skin and eyes.

The characteristics of 2',3'-O-Isopropylideneadenosine are as followings: (1)ACD/LogP: 1.16; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.15; (4)ACD/LogD (pH 7.4): 1.15; (5)ACD/BCF (pH 5.5): 4.41; (6)ACD/BCF (pH 7.4): 4.44; (7)ACD/KOC (pH 5.5): 100.55; (8)ACD/KOC (pH 7.4): 101.19; (9)#H bond acceptors: 9; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 83.76 Å²; (13)Index of Refraction: 1.797; (14)Molar Refractivity: 72.47 cm³; (15)Molar Volume: 169.9 cm³; (16)Polarizability: 28.73×10^-24cm³; (17)Surface Tension: 75.3 dyne/cm; (18)Density: 1.8 g/cm³; (19)Flash Point: 298.8 °C; (20)Enthalpy of Vaporization: 90.01 kJ/mol; (21)Boiling Point: 570.5 °C at 760 mmHg; (22)Vapour Pressure: 7.48E-14 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O1[C@@H]([C@H]4OC(O[C@H]4[C@@H]1n2c3ncnc(N)c3nc2)(C)C)CO
(2)InChI: InChI=1/C13H17N5O4/c1-13(2)21-8-6(3-19)20-12(9(8)22-13)18-5-17-7-10(14)15-4-16-11(7)18/h4-6,8-9,12,19H,3H2,1-2H3,(H2,14,15,16)/t6-,8-,9-,12-/m1/s1
(3)InChIKey: LCCLUOXEZAHUNS-WOUKDFQIBS