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Basic Information
CAS No.: 21017-05-0
Name: 5'-Chloro-5'-deoxyinosine
Molecular Structure:
Molecular Structure of 21017-05-0 (5'-Chloro-5'-deoxyinosine)
Formula: C10H11ClN4O4
Molecular Weight: 286.67
Synonyms: 5-CHLORO-5-DEOXYINOSINE
Density: 2.03 g/cm3
Melting Point: 180 °C (decomp)
Boiling Point: 639.1 °C at 760 mmHg
Flash Point: 340.3 °C
PSA: 113.26000
LogP: -1.02240
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Specification

The 5'-Chloro-5'-deoxyinosine, with CAS registry number 21017-05-0, has the systematic name of (2S,3S,4R,5R)-2-(chloromethyl)-5-(6-hydroxypurin-9-yl)tetrahydrofuran-3,4-diol. Besides this, it is also called inosine, 5'-chloro-5'-deoxy-. And the chemical formula of this chemical is C10H11ClN4O4.

Physical properties of 5'-Chloro-5'-deoxyinosine: (1)# of Rule of 5 Violations: 0; (2)#H bond acceptors: 8; (3)#H bond donors: 3; (4)#Freely Rotating Bonds: 4; (5)Polar Surface Area: 113.52 Å2; (6)Index of Refraction: 1.846; (7)Molar Refractivity: 62.64 cm3; (8)Molar Volume: 140.6 cm3; (9)Polarizability: 24.83×10-24cm3; (10)Surface Tension: 90.9 dyne/cm; (11)Density: 2.03 g/cm3; (12)Flash Point: 340.3 °C; (13)Enthalpy of Vaporization: 99.19 kJ/mol; (14)Boiling Point: 639.1 °C at 760 mmHg; (15)Vapour Pressure: 3.29E-17 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Oc3ncnc2c3ncn2[C@@H]1O[C@H](CCl)[C@@H](O)[C@H]1O
(2)InChI: InChI=1/C10H11ClN4O4/c11-1-4-6(16)7(17)10(19-4)15-3-14-5-8(15)12-2-13-9(5)18/h2-4,6-7,10,16-17H,1H2,(H,12,13,18)/t4-,6-,7-,10-/m1/s1
(3)InChIKey: YIAFNILTVCXJKT-KQYNXXCUBT
(4)Std. InChI: InChI=1S/C10H11ClN4O4/c11-1-4-6(16)7(17)10(19-4)15-3-14-5-8(15)12-2-13-9(5)18/h2-4,6-7,10,16-17H,1H2,(H,12,13,18)/t4-,6-,7-,10-/m1/s1
(5)Std. InChIKey: YIAFNILTVCXJKT-KQYNXXCUSA-N