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84472-86-6

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Basic Information
CAS No.: 84472-86-6
Name: 3'-amino-2',3'-dideoxyuridine
Article Data: 7
Molecular Structure:
Molecular Structure of 84472-86-6 (3'-amino-2',3'-dideoxyuridine)
Formula: C9H13N3O4
Molecular Weight: 227.22
Synonyms: 3'-Amino-2',3'-dideoxyuridine;
Density: 1.425 g/cm3
Melting Point: 174-176 °C
PSA: 110.34000
LogP: -1.15600
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Specification

The IUPAC name of 3'-Amino-2',3'-dideoxyuridine is 1-[(2R,4S,5S)-4-Amino-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione. With the CAS registry number 84472-86-6, it is also named as Uridine, 3'-amino-2',3'-dideoxy-. The product is a major metabolite of the antiviral agent. In addition, its molecular formula is C9H13N3O4 and its molecular weight is 227.22. 

The other characteristics of 3'-Amino-2',3'-dideoxyuridine can be summarized as: (1)ACD/LogP: -1.98; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -4.62; (4)ACD/LogD (pH 7.4): -3.01; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)H bond acceptors: 7; (10)H bond donors: 4; (11)Freely Rotating Bonds: 4; (12)Polar Surface Area: 62.32 Å2; (13)Index of Refraction: 1.58; (14)Molar Refractivity: 53.1 cm3; (15)Molar Volume: 159.3 cm3; (16)Polarizability: 21.05×10-24cm3; (17)Surface Tension: 60.7 dyne/cm; (18)Density: 1.425 g/cm3; (19)Melting point: 174-176 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES:O=C/1NC(=O)N(\C=C\1)[C@@H]2O[C@@H]([C@@H](N)C2)CO
(2)InChI:InChI=1/C9H13N3O4/c10-5-3-8(16-6(5)4-13)12-2-1-7(14)11-9(12)15/h1-2,5-6,8,13H,3-4,10H2,(H,11,14,15)/t5-,6+,8+/m0/s1
(3)InChIKey:NDGYFDPAEFUDKS-SHYZEUOFBK
(4)Std. InChI:InChI=1S/C9H13N3O4/c10-5-3-8(16-6(5)4-13)12-2-1-7(14)11-9(12)15/h1-2,5-6,8,13H,3-4,10H2,(H,11,14,15)/t5-,6+,8+/m0/s1
(5)Std. InChIKey:NDGYFDPAEFUDKS-SHYZEUOFSA-N