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2',3'-Di-O-acetyl-5'-deoxy-5-fluoro-D-cytidine |
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ID: B187180 CAS:161599-46-8 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:n1([C@H]2[C@@H]([C@@H]([C@H](O2)C)OC(=O)C)OC(=O)C)c(=O)nc(c(c1)F)N FORMULA: C13H16FN3O6
MASS: 329.2810
EXACT MASS: 329.1023135
INTERATOMIC DISTANCES
N 1 C 2 N 3 C 4 C 5 C 6
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N 1 0.0000
C 2 0.8167 0.0000
N 3 1.4259 2.1729 0.0000
C 4 0.8197 1.4187 0.8250 0.0000
C 5 1.6386 0.8311 2.9997 2.2246 0.0000
C 6 0.8233 1.4208 1.6430 1.4208 2.1113 0.0000
C 7 1.4280 2.1743 1.4208 1.6430 2.9167 0.8250
C 8 1.6583 2.4750 0.8239 1.4331 3.2922 1.4352
O 9 0.8301 0.8341 2.1793 1.6497 1.3428 0.8168
C 10 1.9852 1.3457 3.4110 2.7292 0.8334 2.1449
C 11 1.6478 1.3454 3.0042 2.4649 1.3401 1.5104
O 12 2.4572 1.6440 3.7947 2.9994 0.8209 2.9102
O 13 2.7329 1.9960 4.1491 3.4147 1.2330 2.9686
O 14 1.4250 1.6404 1.4337 0.8290 2.2805 2.1777
C 15 2.7380 1.9514 3.9052 3.0804 1.3076 3.3555
C 16 3.2971 2.6531 4.7210 4.0475 1.9867 3.3523
F 17 2.1884 2.8550 2.1851 2.4771 3.5138 1.4342
N 18 2.4833 3.3000 1.4331 2.1886 4.1162 2.1899
O 19 3.5654 2.7779 4.7059 3.8812 2.0960 4.1758
O 20 4.0869 3.4017 5.5128 4.8138 2.6668 4.1742
C 21 1.3487 1.5038 2.4684 2.1225 1.8938 0.8357
C 22 3.2272 2.7464 4.6042 4.0327 2.2809 3.0777
C 23 2.3949 1.7359 3.3482 2.5348 1.4415 3.1352
C 7 C 8 O 9 C 10 C 11 O 12
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C 7 0.0000
C 8 0.8275 0.0000
O 9 1.6417 2.1862 0.0000
C 10 2.9644 3.5172 1.3378 0.0000
C 11 2.2871 2.9424 0.8288 0.8207 0.0000
O 12 3.7247 4.1126 2.1152 1.1004 1.8802 0.0000
O 13 3.7904 4.3184 2.1557 0.8292 1.6140 0.8218
O 14 2.4720 2.1896 2.1869 2.9697 2.9240 2.9295
C 15 4.1256 4.3693 2.6325 1.8844 2.5960 0.8368
C 16 4.1405 4.7703 2.5894 1.3185 1.8536 1.6532
F 17 0.8341 1.4375 2.1743 3.3903 2.6144 4.2863
N 18 1.4352 0.8250 2.9771 4.3143 3.6963 4.9369
O 19 4.9517 5.1923 3.4362 2.5404 3.3141 1.4407
O 20 4.9642 5.5881 3.4038 2.1020 2.6773 2.1416
C 21 1.5121 2.2417 0.6719 1.6108 0.8250 2.5845
C 22 3.7958 4.5112 2.4258 1.4599 1.6004 2.2223
C 23 3.8229 3.9201 2.5458 2.2297 2.7668 1.4332
O 13 O 14 C 15 C 16 F 17 N 18
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O 13 0.0000
O 14 3.5128 0.0000
C 15 1.6298 2.7813 0.0000
C 16 0.8358 4.2478 2.4349 0.0000
F 17 4.2140 3.3061 4.7823 4.4201 0.0000
N 18 5.1244 2.8668 5.1873 5.5423 1.6616 0.0000
O 19 2.0572 3.5127 0.8277 2.7401 5.5980 6.0081
O 20 1.4348 4.9472 2.7894 0.8237 5.2331 6.3641
C 21 2.4278 2.7699 3.2013 2.6587 1.7901 2.9443
C 22 1.4373 4.3868 3.0537 0.8250 3.9342 5.2290
C 23 2.2490 2.0834 0.8251 3.0840 4.5618 4.7125
O 19 O 20 C 21 C 22 C 23
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O 19 0.0000
O 20 2.8595 0.0000
C 21 3.9767 3.4802 0.0000
C 22 3.4772 1.4311 2.2848 0.0000
C 23 1.4381 3.5425 3.1926 3.5887 0.0000
ATOMIC CHARGES
N 1 -0.2503403178
C 2 0.2533812542
N 3 -0.1715618229
C 4 0.3533218206
C 5 0.2599338047
C 6 0.1146240623
C 7 0.1920864915
C 8 0.2030360159
O 9 -0.3312700587
C 10 0.2398169416
C 11 0.1611205526
O 12 -0.4436586157
O 13 -0.4457368301
O 14 -0.2443304199
C 15 0.3176926108
C 16 0.3176297231
F 17 -0.1995150119
N 18 -0.1045766576
O 19 -0.2500880952
O 20 -0.2500889984
C 21 0.0361296501
C 22 0.1211964842
C 23 0.1211974165
BOND ANGLES
5 2 1 C3 C3 Nar 167.845
8 3 4 Car Nar Car 120.714
3 4 1 Nar Car Nar 120.216
1 2 5 Nar C3 C3 167.845
10 11 9 C3 C3 O3 108.389
11 9 2 C3 O3 C3 108.012
4 3 8 Car Nar Car 120.714
3 8 7 Nar Car Car 118.720
9 11 10 O3 C3 C3 108.389
11 10 5 C3 C3 C3 108.224
TORSION ANGLES
5 2 1 4 179.974
5 2 1 6 0.026
9 2 1 4 179.974
9 2 1 6 0.026
8 3 4 1 0.026
8 3 4 14 179.974
3 4 1 2 179.974
3 4 1 6 0.026
14 4 1 2 0.026
14 4 1 6 179.974
1 2 5 10 0.026
1 2 5 12 179.974
9 2 5 10 0.026
9 2 5 12 179.974
7 6 1 2 179.974
7 6 1 4 0.026
8 7 6 1 0.026
17 7 6 1 179.974
18 8 7 6 179.974
18 8 7 17 0.026
3 8 7 6 0.026
3 8 7 17 179.974
11 9 2 1 179.974
11 9 2 5 0.026
13 10 5 2 179.974
13 10 5 12 0.026
11 10 5 2 0.026
11 10 5 12 179.974
21 11 9 2 179.974
10 11 9 2 0.026
15 12 5 2 0.026
15 12 5 10 179.974
16 13 10 5 179.974
16 13 10 11 0.026
19 15 12 5 179.974
23 15 12 5 0.026
20 16 13 10 179.974
22 16 13 10 0.026
4 3 8 7 0.026
4 3 8 18 179.974
9 11 10 5 0.026
9 11 10 13 179.974
21 11 10 5 0.026
21 11 10 13 179.974
CHIRAL ATOMS
N 1 is chiral: counterclockwise
C 2 is chiral: clockwise
C 5 is chiral: counterclockwise
C 10 is chiral: counterclockwise
C 11 is chiral: clockwise
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