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2-Chloroadenosine Hemidydrate |
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ID: B184487 CAS:81012-94-4 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:O.n1c(nc(c2c1n(cn2)[C@@H]1O[C@@H]([C@@H]([C@H]1O)O)CO)N)Cl.n1c(nc(c2c1n(cn2)[C@@H]1O[C@@H]([C@@H]([C@H]1O)O)CO)N)Cl FORMULA: C20H26Cl2N10O9
MASS: 621.3880
EXACT MASS: 620.1261278
INTERATOMIC DISTANCES
H 1 O 2 H 3 N 4 C 5 N 6
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H 1 0.0000
O 2 0.7097 0.0000
H 3 1.2250 0.7075 0.0000
N 4 3.1499 3.7097 4.3569 0.0000
C 5 2.6576 3.1454 3.8223 0.7113 0.0000
N 6 2.9970 3.3622 4.0657 1.2325 0.7139 0.0000
C 7 3.7034 4.0669 4.7716 1.4197 1.2312 0.7084
C 8 3.8293 4.3592 5.0227 0.7097 1.2312 1.4210
C 9 4.0686 4.5145 5.2066 1.2307 1.4211 1.2272
N 10 4.7805 5.2299 5.9221 1.8272 2.1266 1.9197
C 11 4.9847 5.5024 6.1727 1.8570 2.3585 2.3555
N 12 4.4483 5.0116 5.6586 1.3024 1.9240 2.1240
N 13 4.1405 4.4114 5.1181 2.1322 1.8822 1.2294
Cl 14 1.9584 2.4830 3.1430 1.2316 0.7093 1.2330
O 15 5.1832 5.8358 6.4036 2.3619 3.0731 3.4743
C 16 5.7520 6.4228 6.9617 3.0508 3.7616 4.1817
C 17 5.5877 6.2808 6.7688 3.1986 3.8891 4.4012
C 18 4.8874 5.5837 6.0630 2.6638 3.3241 3.8921
C 19 4.5986 5.2717 5.8079 2.0477 2.7394 3.2553
C 20 6.4269 7.0886 7.6422 3.6123 4.3213 4.6736
O 21 6.6190 7.2517 7.8434 3.6302 4.3177 4.5676
O 22 6.1088 6.8116 7.2607 3.8850 4.5652 5.0980
O 23 4.6136 5.3218 5.7388 2.8672 3.4514 4.0903
N 24 3.1499 3.7097 4.3569 0.0000 0.7113 1.2325
C 25 2.6576 3.1454 3.8223 0.7113 0.0000 0.7139
N 26 2.9970 3.3622 4.0657 1.2325 0.7139 0.0000
C 27 3.7034 4.0669 4.7716 1.4197 1.2312 0.7084
C 28 3.8293 4.3592 5.0227 0.7097 1.2312 1.4210
C 29 4.0686 4.5145 5.2066 1.2307 1.4211 1.2272
N 30 4.7805 5.2299 5.9221 1.8272 2.1266 1.9197
C 31 4.9847 5.5024 6.1727 1.8570 2.3585 2.3555
N 32 4.4483 5.0116 5.6586 1.3024 1.9240 2.1240
N 33 4.1405 4.4114 5.1181 2.1322 1.8822 1.2294
Cl 34 1.9584 2.4830 3.1430 1.2316 0.7093 1.2330
O 35 5.1832 5.8358 6.4036 2.3619 3.0731 3.4743
C 36 5.7520 6.4228 6.9617 3.0508 3.7616 4.1817
C 37 5.5877 6.2808 6.7688 3.1986 3.8891 4.4012
C 38 4.8874 5.5837 6.0630 2.6638 3.3241 3.8921
C 39 4.5986 5.2717 5.8079 2.0477 2.7394 3.2553
C 40 6.4269 7.0886 7.6422 3.6123 4.3213 4.6736
O 41 6.6190 7.2517 7.8434 3.6302 4.3177 4.5676
O 42 6.1088 6.8116 7.2607 3.8850 4.5652 5.0980
O 43 4.6136 5.3218 5.7388 2.8672 3.4514 4.0903
C 7 C 8 C 9 N 10 C 11 N 12
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C 7 0.0000
C 8 1.2289 0.0000
C 9 0.7063 0.7122 0.0000
N 10 1.2978 1.1562 0.7156 0.0000
C 11 1.8532 1.1568 1.1568 0.7156 0.0000
N 12 1.8215 0.7143 1.1527 1.1536 0.7121 0.0000
N 13 0.7125 1.8797 1.2277 1.5398 2.2234 2.3766
Cl 14 1.8791 1.8798 2.1304 2.8347 3.0309 2.5304
O 15 3.2891 2.0844 2.6422 2.5499 1.8843 1.4920
C 16 3.9956 2.7943 3.3404 3.1965 2.5026 2.1877
C 17 4.3234 3.0950 3.7192 3.6900 3.0331 2.5925
C 18 3.9063 2.6892 3.3665 3.4673 2.8845 2.3182
C 19 3.2180 1.9928 2.6586 2.7567 2.1930 1.6055
C 20 4.4018 3.2564 3.7137 3.4417 2.7263 2.5841
O 21 4.1979 3.1551 3.4927 3.1007 2.3991 2.4442
O 22 5.0351 3.8064 4.4324 4.3896 3.7207 3.3030
O 23 4.2203 3.0545 3.7610 3.9677 3.4471 2.8174
N 24 1.4197 0.7097 1.2307 1.8272 1.8570 1.3024
C 25 1.2312 1.2312 1.4211 2.1266 2.3585 1.9240
N 26 0.7084 1.4210 1.2272 1.9197 2.3555 2.1240
C 27 0.0000 1.2289 0.7063 1.2978 1.8532 1.8215
C 28 1.2289 0.0000 0.7122 1.1562 1.1568 0.7143
C 29 0.7063 0.7122 0.0000 0.7156 1.1568 1.1527
N 30 1.2978 1.1562 0.7156 0.0000 0.7156 1.1536
C 31 1.8532 1.1568 1.1568 0.7156 0.0000 0.7121
N 32 1.8215 0.7143 1.1527 1.1536 0.7121 0.0000
N 33 0.7125 1.8797 1.2277 1.5398 2.2234 2.3766
Cl 34 1.8791 1.8798 2.1304 2.8347 3.0309 2.5304
O 35 3.2891 2.0844 2.6422 2.5499 1.8843 1.4920
C 36 3.9956 2.7943 3.3404 3.1965 2.5026 2.1877
C 37 4.3234 3.0950 3.7192 3.6900 3.0331 2.5925
C 38 3.9063 2.6892 3.3665 3.4673 2.8845 2.3182
C 39 3.2180 1.9928 2.6586 2.7567 2.1930 1.6055
C 40 4.4018 3.2564 3.7137 3.4417 2.7263 2.5841
O 41 4.1979 3.1551 3.4927 3.1007 2.3991 2.4442
O 42 5.0351 3.8064 4.4324 4.3896 3.7207 3.3030
O 43 4.2203 3.0545 3.7610 3.9677 3.4471 2.8174
N 13 Cl 14 O 15 C 16 C 17 C 18
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N 13 0.0000
Cl 14 2.4624 0.0000
O 15 3.8682 3.4926 0.0000
C 16 4.5629 4.1438 0.7100 0.0000
C 17 4.9450 4.1594 1.1491 0.7123 0.0000
C 18 4.5686 3.5266 1.1533 1.1533 0.7095 0.0000
C 19 3.8684 3.0408 0.7142 1.1539 1.1510 0.7142
C 20 4.9055 4.7582 1.2658 0.7113 1.2703 1.8431
O 21 4.6222 4.8359 1.4835 1.2305 1.9042 2.3709
O 22 5.6583 4.7929 1.8401 1.2686 0.7133 1.2670
O 23 4.9134 3.5110 1.8414 1.8425 1.2673 0.7101
N 24 2.1322 1.2316 2.3619 3.0508 3.1986 2.6638
C 25 1.8822 0.7093 3.0731 3.7616 3.8891 3.3241
N 26 1.2294 1.2330 3.4743 4.1817 4.4012 3.8921
C 27 0.7125 1.8791 3.2891 3.9956 4.3234 3.9063
C 28 1.8797 1.8798 2.0844 2.7943 3.0950 2.6892
C 29 1.2277 2.1304 2.6422 3.3404 3.7192 3.3665
N 30 1.5398 2.8347 2.5499 3.1965 3.6900 3.4673
C 31 2.2234 3.0309 1.8843 2.5026 3.0331 2.8845
N 32 2.3766 2.5304 1.4920 2.1877 2.5925 2.3182
N 33 0.0000 2.4624 3.8682 4.5629 4.9450 4.5686
Cl 34 2.4624 0.0000 3.4926 4.1438 4.1594 3.5266
O 35 3.8682 3.4926 0.0000 0.7100 1.1491 1.1533
C 36 4.5629 4.1438 0.7100 0.0000 0.7123 1.1533
C 37 4.9450 4.1594 1.1491 0.7123 0.0000 0.7095
C 38 4.5686 3.5266 1.1533 1.1533 0.7095 0.0000
C 39 3.8684 3.0408 0.7142 1.1539 1.1510 0.7142
C 40 4.9055 4.7582 1.2658 0.7113 1.2703 1.8431
O 41 4.6222 4.8359 1.4835 1.2305 1.9042 2.3709
O 42 5.6583 4.7929 1.8401 1.2686 0.7133 1.2670
O 43 4.9134 3.5110 1.8414 1.8425 1.2673 0.7101
C 19 C 20 O 21 O 22 O 23 N 24
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C 19 0.0000
C 20 1.8433 0.0000
O 21 2.1785 0.7089 0.0000
O 22 1.8427 1.5500 2.2562 0.0000
O 23 1.2673 2.5064 3.0700 1.5492 0.0000
N 24 2.0477 3.6123 3.6302 3.8850 2.8672 0.0000
C 25 2.7394 4.3213 4.3177 4.5652 3.4514 0.7113
N 26 3.2553 4.6736 4.5676 5.0980 4.0903 1.2325
C 27 3.2180 4.4018 4.1979 5.0351 4.2203 1.4197
C 28 1.9928 3.2564 3.1551 3.8064 3.0545 0.7097
C 29 2.6586 3.7137 3.4927 4.4324 3.7610 1.2307
N 30 2.7567 3.4417 3.1007 4.3896 3.9677 1.8272
C 31 2.1930 2.7263 2.3991 3.7207 3.4471 1.8570
N 32 1.6055 2.5841 2.4442 3.3030 2.8174 1.3024
N 33 3.8684 4.9055 4.6222 5.6583 4.9134 2.1322
Cl 34 3.0408 4.7582 4.8359 4.7929 3.5110 1.2316
O 35 0.7142 1.2658 1.4835 1.8401 1.8414 2.3619
C 36 1.1539 0.7113 1.2305 1.2686 1.8425 3.0508
C 37 1.1510 1.2703 1.9042 0.7133 1.2673 3.1986
C 38 0.7142 1.8431 2.3709 1.2670 0.7101 2.6638
C 39 0.0000 1.8433 2.1785 1.8427 1.2673 2.0477
C 40 1.8433 0.0000 0.7089 1.5500 2.5064 3.6123
O 41 2.1785 0.7089 0.0000 2.2562 3.0700 3.6302
O 42 1.8427 1.5500 2.2562 0.0000 1.5492 3.8850
O 43 1.2673 2.5064 3.0700 1.5492 0.0000 2.8672
C 25 N 26 C 27 C 28 C 29 N 30
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C 25 0.0000
N 26 0.7139 0.0000
C 27 1.2312 0.7084 0.0000
C 28 1.2312 1.4210 1.2289 0.0000
C 29 1.4211 1.2272 0.7063 0.7122 0.0000
N 30 2.1266 1.9197 1.2978 1.1562 0.7156 0.0000
C 31 2.3585 2.3555 1.8532 1.1568 1.1568 0.7156
N 32 1.9240 2.1240 1.8215 0.7143 1.1527 1.1536
N 33 1.8822 1.2294 0.7125 1.8797 1.2277 1.5398
Cl 34 0.7093 1.2330 1.8791 1.8798 2.1304 2.8347
O 35 3.0731 3.4743 3.2891 2.0844 2.6422 2.5499
C 36 3.7616 4.1817 3.9956 2.7943 3.3404 3.1965
C 37 3.8891 4.4012 4.3234 3.0950 3.7192 3.6900
C 38 3.3241 3.8921 3.9063 2.6892 3.3665 3.4673
C 39 2.7394 3.2553 3.2180 1.9928 2.6586 2.7567
C 40 4.3213 4.6736 4.4018 3.2564 3.7137 3.4417
O 41 4.3177 4.5676 4.1979 3.1551 3.4927 3.1007
O 42 4.5652 5.0980 5.0351 3.8064 4.4324 4.3896
O 43 3.4514 4.0903 4.2203 3.0545 3.7610 3.9677
C 31 N 32 N 33 Cl 34 O 35 C 36
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C 31 0.0000
N 32 0.7121 0.0000
N 33 2.2234 2.3766 0.0000
Cl 34 3.0309 2.5304 2.4624 0.0000
O 35 1.8843 1.4920 3.8682 3.4926 0.0000
C 36 2.5026 2.1877 4.5629 4.1438 0.7100 0.0000
C 37 3.0331 2.5925 4.9450 4.1594 1.1491 0.7123
C 38 2.8845 2.3182 4.5686 3.5266 1.1533 1.1533
C 39 2.1930 1.6055 3.8684 3.0408 0.7142 1.1539
C 40 2.7263 2.5841 4.9055 4.7582 1.2658 0.7113
O 41 2.3991 2.4442 4.6222 4.8359 1.4835 1.2305
O 42 3.7207 3.3030 5.6583 4.7929 1.8401 1.2686
O 43 3.4471 2.8174 4.9134 3.5110 1.8414 1.8425
C 37 C 38 C 39 C 40 O 41 O 42
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C 37 0.0000
C 38 0.7095 0.0000
C 39 1.1510 0.7142 0.0000
C 40 1.2703 1.8431 1.8433 0.0000
O 41 1.9042 2.3709 2.1785 0.7089 0.0000
O 42 0.7133 1.2670 1.8427 1.5500 2.2562 0.0000
O 43 1.2673 0.7101 1.2673 2.5064 3.0700 1.5492
O 43
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O 43 0.0000
ATOMIC CHARGES
H 1 0.2052332439
O 2 -0.4104664878
H 3 0.2052332439
N 4 -0.1975572956
C 5 0.2265144906
N 6 -0.1968009902
C 7 0.1925968162
C 8 0.1698958793
C 9 0.1518162620
N 10 -0.2192832922
C 11 0.1815941279
N 12 -0.2693209474
N 13 -0.1053958657
Cl 14 -0.0409400703
O 15 -0.3305149485
C 16 0.1830577865
C 17 0.2161628300
C 18 0.2337122706
C 19 0.2409153997
C 20 0.2141899195
O 21 -0.2176084488
O 22 -0.2175319397
O 23 -0.2155019840
N 24 -0.1975572956
C 25 0.2265144906
N 26 -0.1968009902
C 27 0.1925968162
C 28 0.1698958793
C 29 0.1518162620
N 30 -0.2192832922
C 31 0.1815941279
N 32 -0.2693209474
N 33 -0.1053958657
Cl 34 -0.0409400703
O 35 -0.3305149485
C 36 0.1830577865
C 37 0.2161628300
C 38 0.2337122706
C 39 0.2409153997
C 40 0.2141899195
O 41 -0.2176084488
O 42 -0.2175319397
O 43 -0.2155019840
BOND ANGLES
4 8 9 Nar Car Car 119.879
8 9 10 Car Car Nar 108.146
9 8 4 Car Car Nar 119.879
8 4 5 Car Nar Car 120.086
20 16 17 C3 C3 C3 126.319
16 17 18 C3 C3 C3 108.415
16 17 22 C3 C3 O3 125.713
22 17 18 O3 C3 C3 125.873
17 18 23 C3 C3 O3 126.432
15 19 18 O3 C3 C3 107.692
19 18 23 C3 C3 O3 125.685
18 19 15 C3 C3 O3 107.692
19 15 16 C3 O3 C3 108.228
8 12 19 Car Nar C3 112.658
12 19 18 Nar C3 C3 175.624
12 19 15 Nar C3 O3 67.932
17 16 20 C3 C3 C3 126.319
16 20 21 C3 C3 O3 120.090
14 5 6 Cl Car Nar 120.072
5 6 7 Car Nar Car 119.909
18 17 22 C3 C3 O3 125.873
19 12 8 C3 Nar Car 112.658
12 8 9 Nar Car Car 107.816
12 8 4 Nar Car Nar 132.305
9 7 13 Car Car Npl 119.833
6 5 14 Nar Car Cl 120.072
13 7 9 Npl Car Car 119.833
7 9 10 Car Car Nar 131.780
28 32 39 Car Nar C3 112.658
32 39 38 Nar C3 C3 175.624
32 39 35 Nar C3 O3 67.932
37 36 40 C3 C3 C3 126.319
36 40 41 C3 C3 O3 120.090
34 25 26 Cl Car Nar 120.072
25 26 27 Car Nar Car 119.909
38 37 42 C3 C3 O3 125.873
39 32 28 C3 Nar Car 112.658
32 28 29 Nar Car Car 107.816
32 28 24 Nar Car Nar 132.305
29 27 33 Car Car Npl 119.833
26 25 34 Nar Car Cl 120.072
33 27 29 Npl Car Car 119.833
27 29 30 Car Car Nar 131.780
24 28 29 Nar Car Car 119.879
28 29 30 Car Car Nar 108.146
29 28 24 Car Car Nar 119.879
28 24 25 Car Nar Car 120.086
40 36 37 C3 C3 C3 126.319
36 37 42 C3 C3 O3 125.713
36 37 38 C3 C3 C3 108.415
42 37 38 O3 C3 C3 125.873
37 38 43 C3 C3 O3 126.432
35 39 38 O3 C3 C3 107.692
39 38 43 C3 C3 O3 125.685
38 39 35 C3 C3 O3 107.692
39 35 36 C3 O3 C3 108.228
TORSION ANGLES
4 8 9 10 179.974
4 8 9 7 0.026
12 8 9 10 0.026
12 8 9 7 179.974
9 8 4 5 0.026
12 8 4 5 179.974
8 4 5 6 0.026
8 4 5 14 179.974
20 16 17 18 179.974
20 16 17 22 0.026
15 16 17 18 0.026
15 16 17 22 179.974
16 17 18 19 0.026
16 17 18 23 179.974
22 17 18 19 179.974
22 17 18 23 0.026
15 19 18 17 0.026
15 19 18 23 179.974
12 19 18 17 0.026
12 19 18 23 179.974
18 19 15 16 0.026
12 19 15 16 179.974
11 12 19 18 0.026
11 12 19 15 0.026
8 12 19 18 179.974
8 12 19 15 179.974
17 16 20 21 179.974
15 16 20 21 0.026
4 5 6 7 0.026
14 5 6 7 179.974
8 9 10 11 0.026
7 9 10 11 179.974
9 10 11 12 0.026
10 11 12 19 179.974
10 11 12 8 0.026
19 12 8 9 179.974
19 12 8 4 0.026
11 12 8 9 0.026
11 12 8 4 179.974
5 6 7 13 179.974
5 6 7 9 0.026
19 15 16 17 0.026
19 15 16 20 179.974
13 7 9 8 179.974
13 7 9 10 0.026
6 7 9 8 0.026
6 7 9 10 179.974
31 32 39 38 0.026
31 32 39 35 0.026
28 32 39 38 179.974
28 32 39 35 179.974
35 36 40 41 0.026
37 36 40 41 179.974
34 25 26 27 179.974
24 25 26 27 0.026
27 29 30 31 179.974
28 29 30 31 0.026
29 30 31 32 0.026
30 31 32 39 179.974
30 31 32 28 0.026
39 32 28 29 179.974
39 32 28 24 0.026
31 32 28 29 0.026
31 32 28 24 179.974
25 26 27 33 179.974
25 26 27 29 0.026
39 35 36 40 179.974
39 35 36 37 0.026
33 27 29 30 0.026
33 27 29 28 179.974
26 27 29 30 179.974
26 27 29 28 0.026
32 28 29 30 0.026
32 28 29 27 179.974
24 28 29 30 179.974
24 28 29 27 0.026
32 28 24 25 179.974
29 28 24 25 0.026
28 24 25 26 0.026
28 24 25 34 179.974
40 36 37 42 0.026
40 36 37 38 179.974
35 36 37 42 179.974
35 36 37 38 0.026
42 37 38 43 0.026
42 37 38 39 179.974
36 37 38 43 179.974
36 37 38 39 0.026
32 39 38 43 179.974
32 39 38 37 0.026
35 39 38 43 179.974
35 39 38 37 0.026
32 39 35 36 179.974
38 39 35 36 0.026
CHIRAL ATOMS
N 12 is chiral: counterclockwise
C 16 is chiral: clockwise
C 17 is chiral: clockwise
C 18 is chiral: counterclockwise
C 19 is chiral: counterclockwise
N 32 is chiral: counterclockwise
C 36 is chiral: clockwise
C 37 is chiral: clockwise
C 38 is chiral: counterclockwise
C 39 is chiral: counterclockwise
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