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9-(2-Deoxy-2-fluoroarabinofuranosyl)guanine |
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ID: API-28908 CAS:103884-98-6 Supplier:APIchem SMILES:F[C@@H]1C(O[C@@H]([C@H]1O)CO)n1c2[nH]c(nc(=O)c2nc1)N ChemMol.com FORMULA: C10H12FN5O4
MASS: 285.2318
EXACT MASS: 285.0873321
INTERATOMIC DISTANCES
F 1 O 2 O 3 O 4 O 5 N 6
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F 1 0.0000
O 2 2.5876 0.0000
O 3 2.1755 2.5876 0.0000
O 4 4.3155 2.0885 3.1719 0.0000
O 5 4.5984 5.0948 6.5810 7.1060 0.0000
N 6 2.1756 1.7821 3.5201 3.8542 3.3392 0.0000
N 7 1.6564 3.2530 3.7896 5.2964 2.9999 1.8227
N 8 3.6051 3.1330 5.1296 5.0286 2.1708 1.6095
N 9 3.3725 4.7005 5.5212 6.7886 1.7320 2.9791
N 10 2.7572 4.9227 4.8642 6.9049 3.4640 3.5497
C 11 1.7820 1.0000 2.5876 3.0608 4.3137 1.0000
C 12 1.0000 1.6180 1.7820 3.3318 4.8168 1.7820
C 13 1.7820 1.6180 1.0000 2.6767 5.7784 2.5876
C 14 2.5876 1.0000 1.7820 1.7321 5.9239 2.5876
C 15 3.5201 1.7820 2.1755 1.0001 6.8567 3.5202
C 16 2.0932 2.7055 3.9417 4.7938 2.6456 0.9941
C 17 3.1696 2.1714 4.3632 4.0345 3.1209 0.9940
C 18 3.0846 3.3830 4.9179 5.4278 1.7320 1.6117
C 19 3.6072 4.3397 5.6268 6.4043 0.9999 2.5576
C 20 2.4980 4.2391 4.6728 6.2932 2.6456 2.6955
H 21 1.3313 1.6153 2.6832 3.6491 3.9588 0.9063
H 22 0.9063 2.1026 1.3313 3.5452 5.2700 2.3793
H 23 1.3313 2.1027 0.9063 3.2937 5.6768 2.6833
H 24 3.0990 0.9063 2.3795 1.2582 6.0011 2.6833
H 25 4.0268 2.3986 2.4210 1.0813 7.4766 4.1398
H 26 3.2751 2.0508 1.6410 1.5968 6.9865 3.6583
H 27 3.5688 2.0634 4.4875 3.6989 3.6187 1.4478
H 28 2.7929 2.8490 0.6200 2.9940 7.1431 4.0024
H 29 1.0885 3.1062 3.2592 5.0654 3.6199 1.9871
H 30 4.8764 2.7084 3.5568 0.6200 7.7143 4.4734
H 31 3.3755 5.5170 5.4698 7.5143 3.5191 4.0828
H 32 2.4584 4.8269 4.4634 6.7293 4.0130 3.6368
N 7 N 8 N 9 N 10 C 11 C 12
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N 7 0.0000
N 8 2.5575 0.0000
N 9 1.7320 2.6955 0.0000
N 10 1.7321 3.9773 1.7320 0.0000
C 11 2.2533 2.5788 3.7443 3.9283 0.0000
C 12 2.1934 3.3813 3.8945 3.6241 1.0000 0.0000
C 13 3.1861 4.1897 4.8941 4.5294 1.6180 1.0000
C 14 3.7037 4.0687 5.3135 5.2321 1.6180 1.6180
C 15 4.7032 4.9130 6.3085 6.2115 2.5876 2.5876
C 16 1.0000 1.6117 1.9999 2.6458 1.7764 2.1714
C 17 2.5961 0.9941 3.2999 4.2473 1.7763 2.7053
C 18 1.7320 0.9941 1.7320 3.0000 2.5818 3.1377
C 19 2.0000 1.8227 1.0000 2.6458 3.4783 3.8823
C 20 1.0000 2.9791 0.9999 1.0001 3.2418 3.1682
H 21 1.6481 2.4825 3.2109 3.3089 0.6200 0.9063
H 22 2.4626 3.9621 4.1945 3.6627 1.6152 0.6200
H 23 2.8980 4.2865 4.6296 4.0794 1.8211 0.9064
H 24 4.0414 4.0186 5.5639 5.6482 1.8211 2.1027
H 25 5.2845 5.5260 6.9098 6.7523 3.2016 3.1347
H 26 4.6184 5.1496 6.2873 6.0208 2.6728 2.4337
H 27 3.1772 1.4479 3.9139 4.8520 1.9693 2.9612
H 28 4.3950 5.6055 6.1269 5.4823 3.0316 2.3266
H 29 0.6200 3.0271 2.2900 1.8397 2.1272 1.8040
H 30 5.9065 5.6226 7.4081 7.5001 3.6771 3.9055
H 31 2.2901 4.3463 1.8396 0.6200 4.5193 4.2425
H 32 1.8397 4.2943 2.2900 0.6200 3.8574 3.4025
C 13 C 14 C 15 C 16 C 17 C 18
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C 13 0.0000
C 14 1.0000 0.0000
C 15 1.7820 1.0000 0.0000
C 16 3.1373 3.3841 4.3633 0.0000
C 17 3.3840 3.1373 3.9416 1.6094 0.0000
C 18 4.0729 4.1925 5.1318 0.9999 1.6094 0.0000
C 19 4.8625 5.0959 6.0594 1.7320 2.5962 1.0000
C 20 4.1480 4.7020 5.7009 1.7320 3.2999 1.9999
H 21 1.8210 2.1026 3.0989 1.3264 1.8807 2.2534
H 22 0.9063 1.8210 2.6832 2.6471 3.3199 3.6391
H 23 0.6200 1.6153 2.3793 3.0411 3.5817 4.0237
H 24 1.6153 0.6201 0.9064 3.5818 3.0410 4.2882
H 25 2.2510 1.5967 0.6200 4.9755 4.5501 5.7515
H 26 1.4934 1.0812 0.6199 4.4103 4.2121 5.2546
H 27 3.4887 3.0632 3.7514 2.2072 0.6200 2.2072
H 28 1.4157 1.9171 2.0049 4.4980 4.7875 5.4590
H 29 2.7555 3.3977 4.3840 1.4158 2.8920 2.2900
H 30 3.1840 2.2901 1.4158 5.4137 4.6295 6.0429
H 31 5.1491 5.8482 6.8296 3.1408 4.7155 3.3532
H 32 4.2375 5.0201 5.9735 2.8292 4.4344 3.3532
C 19 C 20 H 21 H 22 H 23 H 24
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C 19 0.0000
C 20 1.7320 0.0000
H 21 3.0584 2.6441 0.0000
H 22 4.3055 3.3701 1.4808 0.0000
H 23 4.7206 3.8067 1.8120 0.4371 0.0000
H 24 5.2396 5.0396 2.3961 2.3962 2.2248 0.0000
H 25 6.6766 6.2787 3.6990 3.1556 2.8067 1.5091
H 26 6.1361 5.6009 3.0966 2.3875 2.0214 1.3137
H 27 3.1773 3.9139 2.2404 3.5804 3.7824 2.8468
H 28 6.2013 5.2887 3.2082 1.9325 1.4981 2.4418
H 29 2.6200 1.4158 1.5109 1.9550 2.3913 3.8092
H 30 7.0216 6.9045 4.2607 4.0744 3.7901 1.8650
H 31 2.8292 1.4158 3.9017 4.2804 4.6950 6.2567
H 32 3.1408 1.4158 3.2427 3.3427 3.7365 5.4844
H 25 H 26 H 27 H 28 H 29 H 30
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H 25 0.0000
H 26 0.7970 0.0000
H 27 4.3369 4.1025 0.0000
H 28 2.0944 1.3975 4.8482 0.0000
H 29 4.9386 4.2302 3.4233 3.8739 0.0000
H 30 1.2046 1.9203 4.2678 3.2867 5.6605 0.0000
H 31 7.3719 6.6408 5.3296 6.0865 2.4522 8.1119
H 32 6.4851 5.7284 5.0166 5.0741 1.7321 7.3080
H 31 H 32
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H 31 0.0000
H 32 1.0739 0.0000
ATOMIC CHARGES
F 1 -0.2379862813
O 2 -0.3453460705
O 3 -0.3861178391
O 4 -0.3923663011
O 5 -0.2633376031
N 6 -0.2866230974
N 7 -0.3121620745
N 8 -0.2285653893
N 9 -0.1756150157
N 10 -0.3288541488
C 11 0.1717368701
C 12 0.1739510925
C 13 0.1186632424
C 14 0.1128776454
C 15 0.0730077388
C 16 0.1483237063
C 17 0.1004393846
C 18 0.1720887385
C 19 0.3021270460
C 20 0.1952258686
H 21 0.0869488636
H 22 0.0724165296
H 23 0.0650413478
H 24 0.0646602407
H 25 0.0583700468
H 26 0.0583700468
H 27 0.1029989762
H 28 0.2100147308
H 29 0.1700018916
H 30 0.2095080299
H 31 0.1451008920
H 32 0.1451008920
BOND ANGLES
13 12 1 C3 C3 F 125.997
22 12 1 HC C3 F 62.997
14 2 11 C3 O3 C3 108.000
2 11 12 O3 C3 C3 108.000
2 11 21 O3 C3 HC 170.996
11 2 14 C3 O3 C3 108.000
2 14 15 O3 C3 C3 126.000
2 14 24 O3 C3 HC 62.995
14 13 3 C3 C3 O3 125.998
13 3 28 C3 O3 HO 119.994
23 13 3 HC C3 O3 62.994
13 3 28 C3 O3 HO 119.994
30 4 15 HO O3 C3 119.993
4 15 25 O3 C3 HC 80.002
4 15 26 O3 C3 HC 160.004
15 4 30 C3 O3 HO 119.993
16 6 11 Car Nar C3 125.957
6 11 12 Nar C3 C3 125.996
6 11 21 Nar C3 HC 63.000
17 6 11 Car Nar C3 125.947
6 11 12 Nar C3 C3 125.996
6 11 21 Nar C3 HC 63.000
11 6 16 C3 Nar Car 125.957
6 16 18 Nar Car Car 107.855
17 6 16 Car Nar Car 108.096
6 16 18 Nar Car Car 107.855
11 6 17 C3 Nar Car 125.947
6 17 27 Nar Car HC 125.951
16 6 17 Car Nar Car 108.096
6 17 27 Nar Car HC 125.951
20 7 16 Car Nar Car 119.999
7 16 18 Nar Car Car 120.001
29 7 16 HC Nar Car 120.001
7 16 18 Nar Car Car 120.001
16 7 20 Car Nar Car 119.999
29 7 20 HC Nar Car 120.001
16 7 29 Car Nar HC 120.001
20 7 29 Car Nar HC 120.001
18 8 17 Car Nar Car 108.092
8 17 27 Nar Car HC 125.948
17 8 18 Car Nar Car 108.092
8 18 19 Nar Car Car 132.139
20 9 19 Car Nar Car 120.006
19 9 20 Car Nar Car 120.006
31 10 20 HC Npl Car 120.000
32 10 20 HC Npl Car 119.998
20 10 31 Car Npl HC 120.000
32 10 31 HC Npl HC 120.002
20 10 32 Car Npl HC 119.998
31 10 32 HC Npl HC 120.002
21 11 12 HC C3 C3 62.996
11 12 1 C3 C3 F 126.006
11 12 13 C3 C3 C3 107.997
11 12 22 C3 C3 HC 170.997
12 11 21 C3 C3 HC 62.996
1 12 13 F C3 C3 125.997
12 13 3 C3 C3 O3 125.998
12 13 14 C3 C3 C3 108.004
12 13 23 C3 C3 HC 63.004
22 12 13 HC C3 C3 63.000
12 13 3 C3 C3 O3 125.998
12 13 14 C3 C3 C3 108.004
12 13 23 C3 C3 HC 63.004
1 12 22 F C3 HC 62.997
13 12 22 C3 C3 HC 63.000
3 13 14 O3 C3 C3 125.998
13 14 15 C3 C3 C3 126.001
13 14 24 C3 C3 HC 170.994
23 13 14 HC C3 C3 171.008
13 14 15 C3 C3 C3 126.001
13 14 24 C3 C3 HC 170.994
3 13 23 O3 C3 HC 62.994
14 13 23 C3 C3 HC 171.008
24 14 15 HC C3 C3 63.005
14 15 25 C3 C3 HC 160.003
14 15 26 C3 C3 HC 80.001
15 14 24 C3 C3 HC 63.005
26 15 25 HC C3 HC 80.002
25 15 26 HC C3 HC 80.002
TORSION ANGLES
14 2 11 6 179.974
14 2 11 12 0.026
14 2 11 21 0.026
11 2 14 13 0.026
11 2 14 15 179.974
11 2 14 24 179.974
12 13 3 28 179.974
14 13 3 28 0.026
23 13 3 28 179.974
30 4 15 14 179.974
30 4 15 25 0.026
30 4 15 26 0.026
16 6 11 2 179.974
16 6 11 12 0.026
16 6 11 21 0.026
17 6 11 2 0.026
17 6 11 12 179.974
17 6 11 21 179.974
11 6 16 7 0.026
11 6 16 18 179.974
17 6 16 7 179.974
17 6 16 18 0.026
11 6 17 8 179.974
11 6 17 27 0.026
16 6 17 8 0.026
16 6 17 27 179.974
20 7 16 6 179.974
20 7 16 18 0.026
29 7 16 6 0.026
29 7 16 18 179.974
16 7 20 9 0.026
16 7 20 10 179.974
29 7 20 9 179.974
29 7 20 10 0.026
18 8 17 6 0.026
18 8 17 27 179.974
17 8 18 16 0.026
17 8 18 19 179.974
20 9 19 5 179.974
20 9 19 18 0.026
19 9 20 7 0.026
19 9 20 10 179.974
31 10 20 7 179.974
31 10 20 9 0.026
32 10 20 7 0.026
32 10 20 9 179.974
2 11 12 1 179.974
2 11 12 13 0.026
2 11 12 22 0.026
6 11 12 1 0.026
6 11 12 13 179.974
6 11 12 22 179.974
21 11 12 1 0.026
21 11 12 13 179.974
21 11 12 22 179.974
1 12 13 3 0.026
1 12 13 14 179.974
1 12 13 23 0.026
11 12 13 3 179.974
11 12 13 14 0.026
11 12 13 23 179.974
22 12 13 3 0.026
22 12 13 14 179.974
22 12 13 23 0.026
3 13 14 2 179.974
3 13 14 15 0.026
3 13 14 24 179.974
12 13 14 2 0.026
12 13 14 15 179.974
12 13 14 24 0.026
23 13 14 2 0.026
23 13 14 15 179.974
23 13 14 24 0.026
2 14 15 4 0.026
2 14 15 25 179.974
2 14 15 26 179.974
13 14 15 4 179.974
13 14 15 25 0.026
13 14 15 26 0.026
24 14 15 4 0.026
24 14 15 25 179.974
24 14 15 26 179.974
6 16 18 8 0.026
6 16 18 19 179.974
7 16 18 8 179.974
7 16 18 19 0.026
8 18 19 5 0.026
8 18 19 9 179.974
16 18 19 5 179.974
16 18 19 9 0.026
CHIRAL ATOMS
C 11 is chiral: counterclockwise
C 12 is chiral: counterclockwise
C 13 is chiral: clockwise
C 14 is chiral: clockwise
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