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5-deoxy-5-fluorocytidine |
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ID: B187181 CAS:66335-38-4 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:n1([C@H]2[C@@H]([C@@H]([C@H](O2)C)O)O)c(=O)nc(c(c1)F)N FORMULA: C9H12FN3O4
MASS: 245.2077
EXACT MASS: 245.0811841
INTERATOMIC DISTANCES
N 1 C 2 N 3 C 4 C 5 C 6
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N 1 0.0000
C 2 0.7432 0.0000
N 3 1.2944 1.9750 0.0000
C 4 0.7453 1.2862 0.7579 0.0000
C 5 0.7341 1.2758 1.4897 1.2876 0.0000
C 6 1.2993 0.7208 2.5931 1.9647 1.5196 0.0000
C 7 1.2962 1.9756 1.2848 1.4987 0.7631 2.2825
C 8 1.4959 2.2391 0.7489 1.3070 1.2969 2.7159
O 9 1.2761 0.7028 2.2612 1.5040 1.9320 1.1733
C 10 1.9147 1.1930 3.1679 2.4641 2.2588 0.7583
C 11 1.9210 1.2000 3.0234 2.2708 2.4617 1.2022
O 12 1.2795 1.4752 1.3026 0.7350 1.9540 2.1940
F 13 1.9827 2.5923 1.9673 2.2482 1.3165 2.7534
N 14 2.2382 2.9813 1.2977 1.9891 1.9738 3.4418
O 15 1.5620 1.2968 2.7837 2.3056 1.4024 0.7522
O 16 2.6260 1.9281 3.8998 3.2091 2.8738 1.3643
C 17 2.6083 1.9148 3.6113 2.8540 3.1873 1.9207
C 7 C 8 O 9 C 10 C 11 O 12
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C 7 0.0000
C 8 0.7349 0.0000
O 9 2.5716 2.6973 0.0000
C 10 3.0181 3.3943 1.2026 0.0000
C 11 3.1755 3.4026 0.7812 0.7274 0.0000
O 12 2.2336 1.9827 1.3238 2.4882 2.0866 0.0000
F 13 0.7495 1.2795 3.2376 3.5110 3.7742 2.9831
N 14 1.2733 0.7423 3.4280 4.1318 4.1426 2.6000
O 15 2.1065 2.6991 1.8899 1.3643 1.9371 2.7130
O 16 3.6361 4.0773 1.9309 0.7522 1.2993 3.2348
C 17 3.8857 4.0602 1.3647 1.3081 0.7379 2.5190
F 13 N 14 O 15 O 16 C 17
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F 13 0.0000
N 14 1.4598 0.0000
O 15 2.3865 3.3647 0.0000
O 16 4.0480 4.8057 1.7083 0.0000
C 17 4.5027 4.7926 2.6331 1.5740 0.0000
ATOMIC CHARGES
N 1 -0.2512443179
C 2 0.2421052791
N 3 -0.1715621476
C 4 0.3532936015
C 5 0.1145879198
C 6 0.2336633657
C 7 0.1920860072
C 8 0.2030360123
O 9 -0.3332249303
C 10 0.2135140583
C 11 0.1503609116
O 12 -0.2443308325
F 13 -0.1995150140
N 14 -0.1045766576
O 15 -0.2155026658
O 16 -0.2176266878
C 17 0.0349360980
BOND ANGLES
15 6 2 O3 C3 C3 123.348
6 2 1 C3 C3 Nar 125.118
3 8 7 Nar Car Car 119.969
8 7 5 Car Car Car 119.923
16 10 6 O3 C3 C3 129.157
10 6 2 C3 C3 C3 107.495
10 6 15 C3 C3 O3 129.157
17 11 9 C3 C3 O3 127.879
11 9 2 C3 O3 C3 107.811
10 11 9 C3 C3 O3 105.669
11 9 2 C3 O3 C3 107.811
2 6 15 C3 C3 O3 123.348
6 10 16 C3 C3 O3 129.157
9 11 17 O3 C3 C3 127.879
10 11 17 C3 C3 C3 126.451
7 8 3 Car Car Nar 119.969
8 3 4 Car Nar Car 120.318
9 11 10 O3 C3 C3 105.669
11 10 6 C3 C3 C3 108.019
11 10 16 C3 C3 O3 122.824
17 11 10 C3 C3 C3 126.451
11 10 6 C3 C3 C3 108.019
11 10 16 C3 C3 O3 122.824
TORSION ANGLES
6 2 1 4 179.974
6 2 1 5 0.026
9 2 1 4 0.026
9 2 1 5 179.974
8 3 4 1 0.026
8 3 4 12 179.974
3 4 1 2 179.974
3 4 1 5 0.026
12 4 1 2 0.026
12 4 1 5 179.974
7 5 1 2 179.974
7 5 1 4 0.026
10 6 2 1 179.974
10 6 2 9 0.026
15 6 2 1 0.026
15 6 2 9 179.974
8 7 5 1 0.026
13 7 5 1 179.974
14 8 7 5 179.974
14 8 7 13 0.026
3 8 7 5 0.026
3 8 7 13 179.974
11 9 2 1 179.974
11 9 2 6 0.026
16 10 6 2 179.974
16 10 6 15 0.026
11 10 6 2 0.026
11 10 6 15 179.974
17 11 9 2 179.974
10 11 9 2 0.026
7 8 3 4 0.026
14 8 3 4 179.974
9 11 10 6 0.026
9 11 10 16 179.974
17 11 10 6 179.974
17 11 10 16 0.026
CHIRAL ATOMS
N 1 is chiral: counterclockwise
C 2 is chiral: clockwise
C 6 is chiral: clockwise
C 10 is chiral: clockwise
C 11 is chiral: clockwise
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