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1,2,3-tri-O-acetyl-5-Deoxy-beta-D-ribose |
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ID: B187182 CAS:62211-93-2 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:[C@@H]1([C@@H](O[C@@H]([C@H]1OC(=O)C)C)OC(=O)C)OC(=O)C FORMULA: C11H16O7
MASS: 260.2405
EXACT MASS: 260.0896029
INTERATOMIC DISTANCES
C 1 C 2 C 3 O 4 C 5 O 6
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C 1 0.0000
C 2 0.8270 0.0000
C 3 0.8296 1.3426 0.0000
O 4 1.3356 0.8269 1.3386 0.0000
C 5 1.3422 1.3445 0.8300 0.8294 0.0000
O 6 1.6455 0.8293 1.9877 0.8183 1.6402 0.0000
O 7 0.8167 1.6344 1.1011 2.1083 1.8879 2.4596
O 8 1.2240 1.9831 0.8167 2.1438 1.6108 2.7268
C 9 2.0854 1.3059 2.6361 1.6305 2.4303 0.8277
C 10 1.2959 1.9369 1.8673 2.6133 2.5870 2.7390
C 11 1.9764 2.6415 1.3101 2.5839 1.8544 3.2904
O 12 2.9064 2.1030 3.3970 2.2391 3.0682 1.4378
O 13 2.6639 3.3950 2.0968 3.3993 2.6773 4.0844
O 14 2.0887 2.7660 2.5287 3.4213 3.3109 3.5684
C 15 1.9003 1.5095 1.6239 0.6845 0.8292 1.3363
C 16 2.0070 1.4520 2.7381 2.0924 2.7790 1.4341
C 17 2.2749 2.7366 1.4561 2.4195 1.5945 3.2148
C 18 1.4442 1.7328 2.2283 2.5373 2.7707 2.4069
O 7 O 8 C 9 C 10 C 11 O 12
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O 7 0.0000
O 8 0.8296 0.0000
C 9 2.8351 3.2834 0.0000
C 10 0.8157 1.6173 2.8845 0.0000
C 11 1.6540 0.8299 3.9428 2.4144 0.0000
O 12 3.6683 4.0855 0.8358 3.7078 4.7067 0.0000
O 13 2.1523 1.4408 4.7009 2.7828 0.8231 5.4846
O 14 1.4289 2.0534 3.6795 0.8299 2.7258 4.4906
C 15 2.5939 2.4284 2.1578 3.1962 2.6647 2.6125
C 16 2.6034 3.2233 0.8221 2.4271 3.9800 1.4332
C 17 2.2311 1.4373 3.9675 3.0414 0.8367 4.6514
C 18 1.4252 2.2481 2.3285 0.8309 3.0768 3.1064
O 13 O 14 C 15 C 16 C 17 C 18
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O 13 0.0000
O 14 2.8596 0.0000
C 15 3.4844 3.9767 0.0000
C 16 4.6634 3.1511 2.7260 0.0000
C 17 1.4341 3.4733 2.2828 4.1727 0.0000
C 18 3.5463 1.4351 3.1985 1.7256 3.5886 0.0000
ATOMIC CHARGES
C 1 0.2802578141
C 2 0.3350667694
C 3 0.2417797562
O 4 -0.3163825959
C 5 0.1627594743
O 6 -0.4205884071
O 7 -0.4416906529
O 8 -0.4456646488
C 9 0.3194347888
C 10 0.3177504677
C 11 0.3176305478
O 12 -0.2500234178
O 13 -0.2500889948
O 14 -0.2500872748
C 15 0.0361872259
C 16 0.1212643967
C 17 0.1211964880
C 18 0.1211982631
BOND ANGLES
5 4 2 C3 O3 C3 108.538
4 2 1 O3 C3 C3 107.707
2 4 5 C3 O3 C3 108.538
4 5 3 O3 C3 C3 107.547
TORSION ANGLES
4 2 1 3 0.026
4 2 1 7 179.974
6 2 1 3 0.026
6 2 1 7 179.974
5 3 1 2 0.026
5 3 1 7 179.974
8 3 1 2 179.974
8 3 1 7 0.026
5 4 2 1 0.026
5 4 2 6 179.974
15 5 3 1 0.026
15 5 3 8 179.974
4 5 3 1 0.026
4 5 3 8 179.974
9 6 2 1 179.974
9 6 2 4 179.974
10 7 1 2 0.026
10 7 1 3 179.974
11 8 3 1 179.974
11 8 3 5 0.026
12 9 6 2 179.974
16 9 6 2 0.026
14 10 7 1 179.974
18 10 7 1 0.026
13 11 8 3 179.974
17 11 8 3 0.026
2 4 5 3 0.026
2 4 5 15 179.974
CHIRAL ATOMS
C 1 is chiral: counterclockwise
C 2 is chiral: clockwise
C 3 is chiral: counterclockwise
C 5 is chiral: counterclockwise
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