|
FLUDARABINE |
|
|
|
ID: API-9323 CAS:21679-14-1 Supplier:APIchem SMILES:Fc1nc2n(C3OC(C(O)C3O)CO)cnc2c(n1)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
------------------------------------------------------------------
F 1 0.0000
O 2 3.6241 0.0000
O 3 5.6345 2.5877 0.0000
O 4 6.2115 2.5876 2.1756 0.0000
O 5 5.8612 2.6766 3.8542 1.9908 0.0000
N 6 3.5497 1.7821 2.1756 3.5202 4.3155 0.0000
N 7 3.9774 3.3814 3.0784 4.9130 5.9104 1.6095
N 8 1.7320 2.1935 3.9114 4.7032 4.7679 1.8228
N 9 1.7320 3.8947 5.1423 6.3086 6.4995 2.9792
N 10 3.4641 4.8170 5.2095 6.8567 7.4922 3.3393
C 11 4.9227 1.6181 1.0000 1.7820 3.0608 1.7821
C 12 3.9283 1.0001 1.7820 2.5876 3.3317 1.0000
C 13 5.2320 1.6180 1.7820 1.0000 2.0885 2.5876
C 14 4.5294 1.0000 2.5877 1.7820 1.7320 2.5877
C 15 4.8641 1.7819 3.5201 2.1755 1.0000 3.5201
C 16 2.6458 2.1714 3.1697 4.3632 4.8465 0.9941
C 17 4.2473 2.7054 2.0931 3.9416 5.0677 0.9940
C 18 3.0000 3.1378 3.6047 5.1318 5.7985 1.6117
C 19 2.6457 3.8823 4.6035 6.0594 6.5575 2.5576
C 20 1.0000 3.1683 4.8473 5.7009 5.6666 2.6956
H 21 5.7497 2.2990 0.9751 1.2030 2.9442 2.6037
H 22 4.4576 1.8443 1.2030 2.7536 3.9206 0.9751
H 23 5.8117 2.2990 1.2030 0.9751 2.7433 2.7537
H 24 3.9242 0.9750 3.2983 2.6037 1.9689 2.7537
H 25 4.9591 2.2510 4.1399 2.7118 1.0812 4.0269
H 26 4.2690 1.4933 3.6583 2.6441 1.5967 3.2751
H 27 6.2237 3.0317 0.6200 2.0051 3.8748 2.7929
H 28 6.6322 3.0317 2.0050 0.6201 2.5783 3.6991
H 29 4.8521 2.9613 1.7094 3.7514 5.0941 1.4478
H 30 6.1586 3.1839 4.4734 2.5599 0.6200 4.8764
H 31 3.5191 5.2979 5.8177 7.4212 7.9732 3.9013
H 32 4.0130 4.9767 5.0505 6.8358 7.6306 3.3657
N 7 N 8 N 9 N 10 C 11 C 12
------------------------------------------------------------------
N 7 0.0000
N 8 2.5577 0.0000
N 9 2.6956 1.7320 0.0000
N 10 2.1709 3.0000 1.7320 0.0000
C 11 3.1330 3.2530 4.7006 5.0949 0.0000
C 12 2.5788 2.2533 3.7443 4.3138 1.0000 0.0000
C 13 4.0687 3.7038 5.3136 5.9240 1.0000 1.6180
C 14 4.1898 3.1862 4.8942 5.7785 1.6181 1.6181
C 15 5.1296 3.7896 5.5213 6.5810 2.5876 2.5876
C 16 1.6118 1.0001 2.0000 2.6458 2.7054 1.7763
C 17 0.9941 2.5962 3.3000 3.1210 2.1714 1.7763
C 18 0.9941 1.7321 1.7321 1.7321 3.3830 2.5818
C 19 1.8228 2.0000 1.0000 1.0000 4.3397 3.4783
C 20 2.9792 1.0000 1.0000 2.6457 4.2391 3.2419
H 21 3.8285 4.0967 5.5464 5.8708 0.8500 1.8443
H 22 2.1594 2.7273 3.9515 4.1662 0.9750 0.8499
H 23 4.0243 4.1832 5.6713 6.0458 0.9750 1.9419
H 24 4.3444 2.8184 4.5491 5.6559 2.2991 1.9419
H 25 5.6314 4.0760 5.7919 6.9641 3.2017 3.1348
H 26 4.8697 3.2899 5.0128 6.1670 2.6728 2.4337
H 27 3.6541 4.5080 5.7621 5.8026 1.4157 2.3266
H 28 4.9613 5.0560 6.5925 6.9955 1.9172 2.8491
H 29 1.4479 3.1774 3.9140 3.6188 2.0634 1.9693
H 30 6.4798 5.1930 6.9223 7.9943 3.6771 3.9055
H 31 2.7900 3.3533 1.8397 0.6200 5.6712 4.8581
H 32 1.9728 3.3533 2.2901 0.6201 5.0556 4.3636
C 13 C 14 C 15 C 16 C 17 C 18
------------------------------------------------------------------
C 13 0.0000
C 14 1.0000 0.0000
C 15 1.7820 0.9999 0.0000
C 16 3.3841 3.1373 3.9416 0.0000
C 17 3.1373 3.3841 4.3632 1.6094 0.0000
C 18 4.1925 4.0730 4.9179 1.0000 1.6094 0.0000
C 19 5.0959 4.8626 5.6267 1.7321 2.5962 1.0001
C 20 4.7020 4.1481 4.6728 1.7321 3.3000 2.0000
H 21 0.9750 1.9419 2.7536 3.5485 2.8378 4.1816
H 22 1.9418 2.2990 3.2981 1.9684 1.1987 2.4862
H 23 0.8500 1.8443 2.6037 3.6790 3.0369 4.3458
H 24 1.8444 0.8501 0.9750 3.0369 3.6790 4.0297
H 25 2.3986 1.5968 0.6201 4.3518 4.9086 5.3447
H 26 2.0508 1.0812 0.6200 3.5578 4.1887 4.5527
H 27 1.9172 2.8491 3.6991 3.7868 2.6816 4.2177
H 28 1.4158 2.3266 2.7929 4.6094 3.9699 5.2951
H 29 3.0632 3.4888 4.4875 2.2072 0.6200 2.2072
H 30 2.7084 2.2900 1.4158 5.3520 5.6576 6.3212
H 31 6.4746 6.2761 7.0405 3.1408 3.7333 2.2901
H 32 5.9425 5.9012 6.7574 2.8292 2.9651 1.8397
C 19 C 20 H 21 H 22 H 23 H 24
------------------------------------------------------------------
C 19 0.0000
C 20 1.7320 0.0000
H 21 5.1548 5.0861 0.0000
H 22 3.4715 3.6480 1.7046 0.0000
H 23 5.3104 5.1781 0.2282 1.8839 0.0000
H 24 4.6877 3.6985 2.7582 2.7582 2.6792 0.0000
H 25 5.9892 4.8906 3.3673 3.8800 3.2113 1.3151
H 26 5.1925 4.1302 3.0141 3.2269 2.9007 0.5272
H 27 5.2173 5.4546 0.9500 1.8185 1.1331 3.6310
H 28 6.2567 6.0556 1.1331 2.8319 0.9500 3.1679
H 29 3.1774 3.9140 2.5799 1.1898 2.7974 3.9109
H 30 7.0424 6.0502 3.5575 4.5236 3.3533 2.3754
H 31 1.4158 2.8292 6.4594 4.7561 6.6295 6.0967
H 32 1.4158 3.1408 5.7872 4.0954 5.9764 5.8658
H 25 H 26 H 27 H 28 H 29 H 30
------------------------------------------------------------------
H 25 0.0000
H 26 0.7971 0.0000
H 27 4.3147 3.9296 0.0000
H 28 3.3318 3.2453 1.6712 0.0000
H 29 5.0663 4.3960 2.2426 3.6871 0.0000
H 30 1.2046 1.9203 4.4822 3.1229 5.7021 0.0000
H 31 7.3926 6.5971 6.4141 7.5795 4.2377 8.4562
H 32 7.1808 6.3870 5.6200 6.9200 3.3884 8.1591
H 31 H 32
----------------------
H 31 0.0000
H 32 1.0739 0.0000
ATOMIC CHARGES
F 1 -0.1609709313
O 2 -0.3456646426
O 3 -0.3846533043
O 4 -0.3864220777
O 5 -0.3923663991
N 6 -0.2854380049
N 7 -0.2305602150
N 8 -0.1821825461
N 9 -0.1851567242
N 10 -0.3412391701
C 11 0.1285453674
C 12 0.1666625521
C 13 0.1135262073
C 14 0.1125754118
C 15 0.0729995174
C 16 0.1702531475
C 17 0.1004040566
C 18 0.1474687671
C 19 0.1500283789
C 20 0.3127461632
H 21 0.0665384024
H 22 0.0866381113
H 23 0.0647374337
H 24 0.0646521144
H 25 0.0583699528
H 26 0.0583699528
H 27 0.2100867135
H 28 0.2100046767
H 29 0.1029985395
H 30 0.2095080295
H 31 0.1437702597
H 32 0.1437702597
BOND ANGLES
14 2 12 C3 O3 C3 108.001
2 12 22 O3 C3 HC 170.995
12 2 14 C3 O3 C3 108.001
2 14 15 O3 C3 C3 125.996
2 14 24 O3 C3 HC 62.997
27 3 11 HO O3 C3 119.998
3 11 12 O3 C3 C3 125.998
3 11 13 O3 C3 C3 126.002
3 11 21 O3 C3 HC 63.003
11 3 27 C3 O3 HO 119.998
28 4 13 HO O3 C3 119.996
4 13 14 O3 C3 C3 125.996
4 13 23 O3 C3 HC 63.001
13 4 28 C3 O3 HO 119.996
30 5 15 HO O3 C3 119.999
5 15 25 O3 C3 HC 79.997
5 15 26 O3 C3 HC 159.998
15 5 30 C3 O3 HO 119.999
16 6 12 Car Nar C3 125.951
6 12 22 Nar C3 HC 63.006
17 6 12 Car Nar C3 125.947
6 12 22 Nar C3 HC 63.006
12 6 16 C3 Nar Car 125.951
6 16 18 Nar Car Car 107.850
17 6 16 Car Nar Car 108.101
6 16 18 Nar Car Car 107.850
12 6 17 C3 Nar Car 125.947
6 17 29 Nar Car HC 125.951
16 6 17 Car Nar Car 108.101
6 17 29 Nar Car HC 125.951
18 7 17 Car Nar Car 108.092
7 17 29 Nar Car HC 125.948
17 7 18 Car Nar Car 108.092
7 18 19 Nar Car Car 132.147
20 8 16 Car Nar Car 120.001
8 16 18 Nar Car Car 119.998
16 8 20 Car Nar Car 120.001
20 9 19 Car Nar Car 120.001
19 9 20 Car Nar Car 120.001
31 10 19 HC Npl Car 120.002
32 10 19 HC Npl Car 119.997
19 10 31 Car Npl HC 120.002
32 10 31 HC Npl HC 120.001
19 10 32 Car Npl HC 119.997
31 10 32 HC Npl HC 120.001
13 11 12 C3 C3 C3 108.000
11 12 22 C3 C3 HC 62.998
21 11 12 HC C3 C3 171.000
11 12 22 C3 C3 HC 62.998
12 11 13 C3 C3 C3 108.000
11 13 14 C3 C3 C3 108.004
11 13 23 C3 C3 HC 62.999
21 11 13 HC C3 C3 63.000
11 13 14 C3 C3 C3 108.004
11 13 23 C3 C3 HC 62.999
12 11 21 C3 C3 HC 171.000
13 11 21 C3 C3 HC 63.000
23 13 14 HC C3 C3 171.003
13 14 15 C3 C3 C3 126.006
13 14 24 C3 C3 HC 170.995
14 13 23 C3 C3 HC 171.003
24 14 15 HC C3 C3 62.999
14 15 25 C3 C3 HC 160.005
14 15 26 C3 C3 HC 80.004
15 14 24 C3 C3 HC 62.999
26 15 25 HC C3 HC 80.001
25 15 26 HC C3 HC 80.001
TORSION ANGLES
14 2 12 6 179.974
14 2 12 11 0.026
14 2 12 22 0.026
12 2 14 13 0.026
12 2 14 15 179.974
12 2 14 24 179.974
27 3 11 12 179.974
27 3 11 13 0.026
27 3 11 21 0.026
28 4 13 11 0.026
28 4 13 14 179.974
28 4 13 23 0.026
30 5 15 14 179.974
30 5 15 25 0.026
30 5 15 26 0.026
16 6 12 2 0.026
16 6 12 11 179.974
16 6 12 22 179.974
17 6 12 2 179.974
17 6 12 11 0.026
17 6 12 22 0.026
12 6 16 8 0.026
12 6 16 18 179.974
17 6 16 8 179.974
17 6 16 18 0.026
12 6 17 7 179.974
12 6 17 29 0.026
16 6 17 7 0.026
16 6 17 29 179.974
18 7 17 6 0.026
18 7 17 29 179.974
17 7 18 16 0.026
17 7 18 19 179.974
20 8 16 6 179.974
20 8 16 18 0.026
16 8 20 1 179.974
16 8 20 9 0.026
20 9 19 10 179.974
20 9 19 18 0.026
19 9 20 1 179.974
19 9 20 8 0.026
31 10 19 9 0.026
31 10 19 18 179.974
32 10 19 9 179.974
32 10 19 18 0.026
3 11 12 2 179.974
3 11 12 6 0.026
3 11 12 22 0.026
13 11 12 2 0.026
13 11 12 6 179.974
13 11 12 22 179.974
21 11 12 2 0.026
21 11 12 6 179.974
21 11 12 22 179.974
3 11 13 4 0.026
3 11 13 14 179.974
3 11 13 23 0.026
12 11 13 4 179.974
12 11 13 14 0.026
12 11 13 23 179.974
21 11 13 4 0.026
21 11 13 14 179.974
21 11 13 23 0.026
4 13 14 2 179.974
4 13 14 15 0.026
4 13 14 24 179.974
11 13 14 2 0.026
11 13 14 15 179.974
11 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 5 179.974
2 14 15 25 0.026
2 14 15 26 0.026
13 14 15 5 0.026
13 14 15 25 179.974
13 14 15 26 179.974
24 14 15 5 179.974
24 14 15 25 0.026
24 14 15 26 0.026
6 16 18 7 0.026
6 16 18 19 179.974
8 16 18 7 179.974
8 16 18 19 0.026
7 18 19 9 179.974
7 18 19 10 0.026
16 18 19 9 0.026
16 18 19 10 179.974
CHIRAL ATOMS
C 11 is chiral: counterclockwise
C 12 is chiral: counterclockwise
C 13 is chiral: counterclockwise
C 14 is chiral: counterclockwise
|