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66004-53-3

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Basic Information
CAS No.: 66004-53-3
Name: (3S)-2-[({9-[(2R,3R,4S,5R)-5-({[{[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}methyl)-3,4-dihydroxytetrahydrofuran-2-yl]-9H-purin-6-yl}carbamoyl)amino]-3-hydroxybutanoic acid
Molecular Structure:
Molecular Structure of 66004-53-3 ((3S)-2-[({9-[(2R,3R,4S,5R)-5-({[{[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}methyl)-3,4-dihydroxytetrahydrofuran-2-yl]-9H-purin-6-yl}carbamoyl)amino]-3-hydroxybutanoic acid)
Formula: C24H31N8O16P
Molecular Weight: 718.52
Synonyms: L-Threonine,adenosine deriv.;
Density: 2.12 g/cm3
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Specification

The Uridylyl-(3'-5')-N(6)-(N-threonylcarbonyl)adenosine is an organic compound with the formula C24H31N8O16P. The IUPAC name of this chemical is (3S)-2-[[9-[(2R,3R,4S,5R)-5-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-6-yl]carbamoylamino]-3-hydroxybutanoic acid. With the CAS registry number 66004-53-3, it is also named as Adenosine, uridylyl-(3'-5')-N-(((1-carboxy-2-hydroxypropyl)amino)carbonyl)-, (S)-.

The other characteristics of this product can be summarized as: (1)ACD/LogP: -4.49; (2)# of Rule of 5 Violations: 3; (3)#H bond acceptors: 24; (4)#H bond donors: 10; (5)#Freely Rotating Bonds: 16; (6)Index of Refraction: 1.836; (7)Molar Refractivity: 149.09 cm3; (8)Molar Volume: 337.7 cm3; (9)Polarizability: 59.1×10-24 cm3; (10)Surface Tension: 113.8 dyne/cm; (11)Density: 2.12 g/cm3; (12)Rotatable Bond Count: 12; (13)Tautomer Count: 21; (14)Exact Mass: 718.159564; (15)MonoIsotopic Mass: 718.159564; (16)Topological Polar Surface Area: 347; (17)Heavy Atom Count: 49; (18)Defined Atom StereoCenter Count: 9; (19)Undefined Atom StereoCenter Count: 1.

People can use the following data to convert to the molecule structure.
1. SMILES: O=C(O)C(NC(=O)Nc5ncnc1c5ncn1[C@@H]2O[C@@H]([C@@H](O)[C@H]2O)COP(=O)(O)OC[C@H]4O[C@@H](N3/C=C\C(=O)NC3=O)[C@H](O)[C@@H]4O)[C@@H](O)C;
2. InChI: InChI=1/C24H31N8O16P/c1-8(33)12(22(39)40)29-23(41)30-18-13-19(26-6-25-18)32(7-27-13)21-17(38)15(36)10(48-21)5-46-49(43,44)45-4-9-14(35)16(37)20(47-9)31-3-2-11(34)28-24(31)42/h2-3,6-10,12,14-17,20-21,33,35-38H,4-5H2,1H3,(H,39,40)(H,43,44)(H,28,34,42)(H2,25,26,29,30,41)/t8-,9+,10+,12,14+,15+,16+,17+,20+,21+/m0/s1.