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205171-12-6

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Basic Information
CAS No.: 205171-12-6
Name: 2'-MeCCPA
Molecular Structure:
Molecular Structure of 205171-12-6 (2'-MeCCPA)
Formula: C16H22ClN5O4
Molecular Weight: 383.83
Synonyms: 2-Chloro-n-cyclopentyl-2'-methyladenosine;
Density: 1.762 g/cm3
Boiling Point: 607.429 °C at 760 mmHg
Flash Point: 321.162 °C
PSA: 114.55000
LogP: 1.17280
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Specification

This chemical is called 2'-MeCCPA, and it's also named as 2-Chloro-N-cyclopentyl-2'-methyladenosine. With the molecular formula of C16H22ClN5O4, its molecular weight is 383.83. The CAS registry number of this chemical is 205171-12-6.

Other characteristics of the 2'-MeCCPA can be summarised as followings: (1)ACD/LogP: 2.70; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 25; (6)ACD/BCF (pH 7.4): 25; (7)ACD/KOC (pH 5.5): 345; (8)ACD/KOC (pH 7.4): 345; (9)#H bond acceptors: 9; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 125.55 Å2; (13)Index of Refraction: 1.777; (14)Molar Refractivity: 91.152 cm3; (15)Molar Volume: 217.837 cm3; (16)Polarizability: 36.136×10-24cm3; (17)Surface Tension: 73.804 dyne/cm; (18)Density: 1.762 g/cm3; (19)Flash Point: 321.162 °C; (20)Enthalpy of Vaporization: 94.915 kJ/mol; (21)Boiling Point: 607.429 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure: 
1.SMILES: Clc1nc(c2ncn(c2n1)[C@@H]3O[C@@H]([C@@H](O)[C@]3(O)C)CO)NC4CCCC4
2.InChI: InChI=1/C16H22ClN5O4/c1-16(25)11(24)9(6-23)26-14(16)22-7-18-10-12(19-8-4-2-3-5-8)20-15(17)21-13(10)22/h7-9,11,14,23-25H,2-6H2,1H3,(H,19,20,21)/t9-,11-,14-,16-/m1/s1
3.InChIKey: MMPAUXMIDJWGFO-ROMFRFKVBC