|
5-Fluorouridine |
|
|
|
ID: B187179 CAS:316-46-1 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:n1([C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)c(=O)[nH]c(=O)c(c1)F FORMULA: C9H11FN2O6
MASS: 262.1918
EXACT MASS: 262.0601143
INTERATOMIC DISTANCES
N 1 C 2 C 3 N 4 C 5 C 6
------------------------------------------------------------------
N 1 0.0000
C 2 0.7501 0.0000
C 3 0.7493 1.3031 0.0000
N 4 1.3031 1.9899 0.7501 0.0000
C 5 0.7537 1.2977 1.3018 1.5093 0.0000
C 6 1.3396 0.7504 2.0122 2.6419 1.5655 0.0000
C 7 1.2977 1.9812 1.4955 1.3018 0.7501 2.3153
O 8 1.3360 0.7534 1.5692 2.3192 2.0089 1.2180
C 9 1.5053 2.2553 1.3001 0.7542 1.3073 2.7652
C 10 1.9398 1.2111 2.5000 3.2008 2.2931 0.7492
C 11 1.9385 1.2125 2.2972 3.0437 2.4966 1.2135
O 12 1.2984 1.5026 0.7546 1.3025 1.9891 2.2501
O 13 2.2515 3.0016 1.9812 1.2977 1.9899 3.4976
F 14 1.9853 2.5953 2.2492 1.9910 1.2977 2.7760
O 15 1.6337 1.3348 2.3805 2.8728 1.4892 0.7496
O 16 2.6394 1.9377 3.2374 3.9232 2.8880 1.3342
C 17 2.6378 1.9402 2.8922 3.6410 3.2348 1.9409
O 18 2.8880 2.2962 2.9533 3.6727 3.5729 2.5000
C 7 O 8 C 9 C 10 C 11 O 12
------------------------------------------------------------------
C 7 0.0000
O 8 2.6327 0.0000
C 9 0.7527 2.7634 0.0000
C 10 3.0386 1.2135 3.4288 0.0000
C 11 3.1936 0.7496 3.4281 0.7480 0.0000
O 12 2.2501 1.3749 1.9906 2.5329 2.1138 0.0000
O 13 1.3031 3.4946 0.7463 4.1716 4.1704 2.6002
F 14 0.7537 3.2971 1.3035 3.5239 3.7899 3.0038
O 15 2.1870 1.9440 2.7953 1.3387 1.9412 2.7906
O 16 3.6374 1.9395 4.0973 0.7493 1.3333 3.2795
C 17 3.9161 1.3348 4.0963 1.3352 0.7504 2.5531
O 18 4.1847 1.5642 4.2340 2.0065 1.3000 2.4420
O 13 F 14 O 15 O 16 C 17 O 18
------------------------------------------------------------------
O 13 0.0000
F 14 1.5093 0.0000
O 15 3.4720 2.4538 0.0000
O 16 4.8315 4.0366 1.6343 0.0000
C 17 4.8293 4.5312 2.6412 1.6284 0.0000
O 18 4.9343 4.8606 3.2380 2.3760 0.7504 0.0000
ATOMIC CHARGES
N 1 -0.2511392418
C 2 0.2421837270
C 3 0.3546936522
N 4 -0.1511111105
C 5 0.1165847272
C 6 0.2337568711
C 7 0.2149667869
O 8 -0.3304847206
C 9 0.3120569040
C 10 0.2161634576
C 11 0.1830582906
O 12 -0.2442810565
O 13 -0.2625208979
F 14 -0.1974755714
O 15 -0.2155013537
O 16 -0.2175319369
C 17 0.2141899217
O 18 -0.2176084488
BOND ANGLES
15 6 2 O3 C3 C3 125.724
6 2 1 C3 C3 Nar 126.444
4 9 7 Nar Car Car 119.510
9 7 5 Car Car Car 120.888
16 10 6 O3 C3 C3 125.829
10 6 2 C3 C3 C3 107.723
10 6 15 C3 C3 O3 126.553
17 11 8 C3 C3 O3 125.724
11 8 2 C3 O3 C3 107.552
10 11 8 C3 C3 O3 108.256
11 8 2 C3 O3 C3 107.552
2 6 15 C3 C3 O3 125.724
6 10 16 C3 C3 O3 125.829
8 11 17 O3 C3 C3 125.724
10 11 17 C3 C3 C3 126.020
7 9 4 Car Car Nar 119.510
9 4 3 Car Nar Car 119.603
8 11 10 O3 C3 C3 108.256
11 10 6 C3 C3 C3 108.297
11 10 16 C3 C3 O3 125.874
17 11 10 C3 C3 C3 126.020
11 10 6 C3 C3 C3 108.297
11 10 16 C3 C3 O3 125.874
TORSION ANGLES
6 2 1 3 179.974
6 2 1 5 0.026
8 2 1 3 0.026
8 2 1 5 179.974
4 3 1 2 179.974
4 3 1 5 0.026
12 3 1 2 0.026
12 3 1 5 179.974
9 4 3 1 0.026
9 4 3 12 179.974
7 5 1 2 179.974
7 5 1 3 0.026
10 6 2 1 179.974
10 6 2 8 0.026
15 6 2 1 0.026
15 6 2 8 179.974
9 7 5 1 0.026
14 7 5 1 179.974
11 8 2 1 179.974
11 8 2 6 0.026
13 9 7 5 179.974
13 9 7 14 0.026
4 9 7 5 0.026
4 9 7 14 179.974
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 8 2 179.974
10 11 8 2 0.026
8 11 17 18 0.026
10 11 17 18 179.974
7 9 4 3 0.026
13 9 4 3 179.974
8 11 10 6 0.026
8 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
|