3'-叠氮-3'-脱氧胸苷（AZT）的结构
Structure of 3'-azido-3'-deoxythymidine, AZT.
作者信息
Dyer I, Low J N, Tollin P, Wilson H R, Howie R A
机构信息
Carnegie Laboratory of Physics, University of Dundee, Scotland.
出版信息
Acta Crystallogr C. 1988 Apr 15;44 ( Pt 4):767-9. doi: 10.1107/s0108270188000368.
C10H13N5O4, Mr = 267.2, monoclinic, P2(1), a = 5.716 (3), b = 11.998 (8), c = 17.658 (10) A, beta = 94.26 (4) degrees, V = 1208 A3, Z = 4, D chi = 1.47 g cm-3, lambda (Mo K alpha) = 0.71069 A, mu = 7.5 cm-1, F(000) = 560, T = 293 K. R = 0.060 for 2138 unique observed [F greater than 4 sigma (F)] reflections. The N-glycosidic torsion angles chi have values -125.9 (5) and -172.0 (5) degrees, in the anti range. (Molecule-A values are given first throughout.) The sugar puckers are 2(3)T (C3'-exo/C2'-endo), with P = 171 (1) degrees and psi m = 14 (1) degrees, and 4(3)T (C4'-endo/C3'-exo), with P = 213 (1) degrees and psi m = 11 (1) degrees. The C4-C5 conformations, with gamma = 49.7 (5) and 173.7 (5) degrees, are + sc (gauche-gauche) and ap (gauche-trans). The conformational parameters used follow the guidelines of the IUPAC-IUB Joint Commission on Biochemical Nomenclature [Pure Appl. Chem. (1983), 55, 1273-1280]. The molecules in the asymmetric unit form a hydrogen-bonded, base-paired dimer. The bonding is as follows: N3A-0.973 A-H3A... 1.790 A...O2B, N3A...O2B 2.747 (8) A, angle at H3A 167 degrees and N3B-0.992 A-H3B...1.916 A...O2A, N3B...O2A 2.894 (8) A, angle at H3B 168 degrees. The propeller twist between the bases is 5 degrees [Wilson & Tollin (1987). Nucleosides Nucleotides, 6, 643-653].
C10H13N5O4，Mr = 267.2，单斜晶系，P2(1)，a = 5.716(3)，b = 11.998(8)，c = 17.658(10)埃，β = 94.26(4)度，V = 1208埃³，Z = 4，Dχ = 1.47 g/cm³，λ(Mo Kα) = 0.71069埃，μ = 7.5 cm⁻¹，F(000) = 560，T = 293 K。对于2138个独特的观测到的[F大于4σ(F)]反射，R = 0.060。N-糖苷扭转角χ的值为-125.9(5)度和-172.0(5)度，处于反式范围。（始终先给出分子A的值。）糖的构象为2(3)T（C3'-外/C2'-内），P = 171(1)度，ψm = 14(1)度，以及4(3)T（C4'-内/C3'-外）,P = 213(1)度，ψm = 11(1)度。C4-C5构象，γ = 49.7(5)度和173.7(5)度，分别为+ sc（gauche- gauche）和ap（gauche- trans）。所使用的构象参数遵循国际纯粹与应用化学联合会 - 国际生物化学命名联合委员会的指导方针[《纯粹与应用化学》(1983)，55，1273 - 1280]。不对称单元中的分子形成一个通过氢键连接的碱基配对二聚体。键合情况如下：N3A-0.973埃-H3A... 1.790埃...O2B，N3A...O2B 2.747(8)埃，H3A处的角度为167度，以及N3B-0.992埃-H3B...1.916埃...O2A，N3B...O2A 2.894(8)埃，H3B处的角度为168度。碱基之间的螺旋扭转角为5度[威尔逊和托林(1987)。《核苷与核苷酸》，6，643 - 653]。
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