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5-Bromo-2'-deoxyuridine |
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ID: B184486 CAS:59-14-3 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:n1(c(=O)[nH]c(=O)c(c1)Br)[C@@H]1O[C@@H]([C@H](C1)O)CO FORMULA: C9H11BrN2O5
MASS: 307.0980
EXACT MASS: 305.9851335
INTERATOMIC DISTANCES
N 1 C 2 N 3 C 4 C 5 C 6
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N 1 0.0000
C 2 0.7855 0.0000
N 3 1.3701 0.8000 0.0000
C 4 1.3838 1.8849 2.6507 0.0000
C 5 0.7928 1.3750 1.5908 1.9151 0.0000
C 6 1.3743 1.5908 1.3750 2.6722 0.8000 0.0000
C 7 1.5917 1.3846 0.7939 2.9752 1.3887 0.8011
O 8 1.2642 1.4097 2.2092 0.7957 2.0124 2.6350
C 9 2.1811 2.6149 3.4026 0.8015 2.7011 3.4693
C 10 2.0566 2.0688 2.8413 1.2906 2.8108 3.4197
C 11 2.4878 2.6974 3.4941 1.2964 3.1500 3.8543
O 12 1.3750 0.7928 1.3743 1.9242 2.1027 2.3836
O 13 2.3875 2.1135 1.3809 3.7710 2.1162 1.3851
Br 14 2.1288 2.4141 2.1279 3.3134 1.4063 0.8233
O 15 3.2745 3.4454 4.2345 2.0590 3.9360 4.6424
C 16 2.5567 2.3268 3.0012 2.0639 3.3467 3.8463
O 17 2.4915 2.0284 2.5523 2.4439 3.2698 3.6182
C 7 O 8 C 9 C 10 C 11 O 12
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C 7 0.0000
O 8 2.7169 0.0000
C 9 3.7702 1.2932 0.0000
C 10 3.4356 0.7985 1.2933 0.0000
C 11 4.0039 1.2926 0.8049 0.7957 0.0000
O 12 2.1034 1.1991 2.4901 1.5845 2.3333 0.0000
O 13 0.7958 3.4889 4.5654 4.1821 4.7803 2.7551
Br 14 1.4042 3.3899 4.0872 4.1850 4.5562 3.2069
O 15 4.7756 2.0587 1.4153 1.4167 0.7883 3.0007
C 16 3.7030 1.4231 2.0658 0.7974 1.4159 1.6286
O 17 3.3181 1.6704 2.6626 1.3834 2.1329 1.2381
O 13 Br 14 O 15 C 16 O 17
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O 13 0.0000
Br 14 1.6099 0.0000
O 15 5.5451 5.3423 0.0000
C 16 4.3818 4.6511 1.7312 0.0000
O 17 3.9128 4.4412 2.5275 0.7993 0.0000
ATOMIC CHARGES
N 1 -0.2550320451
C 2 0.3545378329
N 3 -0.1526268174
C 4 0.2107612735
C 5 0.0934519616
C 6 0.1097533631
C 7 0.2906645148
O 8 -0.3324539843
C 9 0.0894718474
C 10 0.1803851220
C 11 0.1860450278
O 12 -0.2442832562
O 13 -0.2644639687
Br 14 -0.0424092018
O 15 -0.2202883037
C 16 0.2140963842
O 17 -0.2176097500
BOND ANGLES
7 3 2 Car Nar Car 120.606
3 2 1 Nar Car Nar 119.558
9 4 1 C3 C3 Nar 172.581
1 4 9 Nar C3 C3 172.581
11 10 8 C3 C3 O3 108.354
10 8 4 C3 O3 C3 108.110
2 3 7 Car Nar Car 120.606
3 7 6 Nar Car Car 119.094
8 10 11 O3 C3 C3 108.354
10 11 9 C3 C3 C3 107.802
TORSION ANGLES
3 2 1 4 179.974
3 2 1 5 0.026
12 2 1 4 0.026
12 2 1 5 179.974
7 3 2 1 0.026
7 3 2 12 179.974
8 4 1 2 0.026
8 4 1 5 179.974
9 4 1 2 0.026
9 4 1 5 179.974
6 5 1 2 0.026
6 5 1 4 179.974
7 6 5 1 0.026
14 6 5 1 179.974
13 7 6 5 179.974
13 7 6 14 0.026
3 7 6 5 0.026
3 7 6 14 179.974
10 8 4 1 179.974
10 8 4 9 0.026
1 4 9 11 0.026
8 4 9 11 0.026
16 10 8 4 179.974
11 10 8 4 0.026
15 11 9 4 179.974
10 11 9 4 0.026
17 16 10 8 0.026
17 16 10 11 179.974
2 3 7 6 0.026
2 3 7 13 179.974
8 10 11 9 0.026
8 10 11 15 179.974
16 10 11 9 179.974
16 10 11 15 0.026
CHIRAL ATOMS
N 1 is chiral: counterclockwise
C 4 is chiral: counterclockwise
C 10 is chiral: clockwise
C 11 is chiral: counterclockwise
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