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13276-43-2

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Basic Information
CAS No.: 13276-43-2
Name: 2-CHLOROINOSINE
Article Data: 1
Molecular Structure:
Molecular Structure of 13276-43-2 (2-CHLOROINOSINE)
Formula: C10H11ClN4O5
Molecular Weight: 302.674
Synonyms: 2-Chloroinosine;8-chloro-9-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1H-purin-6-one;
Density: 2.194 g/cm3
Melting Point: 141-143°C (dec.)
Appearance: Off-White to Tan Solid
PSA: 133.49000
LogP: -1.61550
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Specification

The 2-Chloroinosine, with the CAS registry number 13276-43-2, has the systematic name of 8-chloro-9-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1H-purin-6-one. It is a kind of off-white to tan solid, and belongs to the following product categories: Bases & Related Reagents; Heterocycles; Nucleotides. And the molecular formula of the chemical is C10H11ClN4O5.

The characteristics of 2-Chloroinosine are as followings: (1)# of Rule of 5 Violations: 0; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 1.663; (5)ACD/KOC (pH 7.4): 1.332; (6)#H bond acceptors: 9; (7)#H bond donors: 4; (8)#Freely Rotating Bonds: 5; (9)Polar Surface Area: 129.2 Å2; (10)Index of Refraction: 1.886; (11)Molar Refractivity: 63.497 cm3; (12)Molar Volume: 137.979 cm3; (13)Polarizability: 25.172×10-24cm3; (14)Surface Tension: 103.556 dyne/cm; (15)Density: 2.194 g/cm3.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: c1[nH]c(=O)c2c(n1)n(c(n2)Cl)[C@H]3C([C@H]([C@H](O3)CO)O)O
(2)InChI: InChI=1/C10H11ClN4O5/c11-10-14-4-7(12-2-13-8(4)19)15(10)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H,12,13,19)/t3-,5+,6?,9-/m1/s1
(3)InChIKey: ROPMUQKCJYNROP-ACJOCUEIBV