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Arabinofuranosyluracil |
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ID: B184488 CAS:3083-77-0 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)cc1 FORMULA: C9H12N2O6
MASS: 244.2014
EXACT MASS: 244.0695361
INTERATOMIC DISTANCES
N 1 C 2 C 3 N 4 C 5 O 6
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N 1 0.0000
C 2 1.4121 0.0000
C 3 0.7876 1.9647 0.0000
N 4 1.3701 2.7126 0.7958 0.0000
C 5 2.1876 0.7892 2.6629 3.4394 0.0000
O 6 1.1985 0.7959 1.4316 2.2266 1.2876 0.0000
C 7 0.7913 1.8922 1.3708 1.5851 2.6747 1.9236
C 8 2.4497 1.2846 2.7071 3.5022 0.7974 1.2919
C 9 1.9777 1.2811 2.0485 2.8284 1.2840 0.7955
C 10 1.3722 2.6605 1.5851 1.3708 3.4485 2.5707
C 11 1.5875 2.9976 1.3773 0.7918 3.7751 2.6927
O 12 1.3750 2.0424 0.7949 1.3743 2.5727 1.2950
O 13 2.3750 3.7847 2.0977 1.3701 4.5625 3.4648
O 14 2.8020 1.4099 3.3706 4.1224 0.7925 2.0559
O 15 3.2437 2.0590 3.4513 4.2406 1.4226 2.0678
C 16 2.4450 2.0553 2.2559 2.9485 2.0566 1.4191
O 17 2.3506 2.4330 1.9152 2.4682 2.6476 1.6614
C 7 C 8 C 9 C 10 C 11 O 12
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C 7 0.0000
C 8 3.0903 0.0000
C 9 2.7183 0.7957 0.0000
C 10 0.7958 3.8062 3.3455 0.0000
C 11 1.3793 3.9829 3.3929 0.7954 0.0000
O 12 2.0994 2.3809 1.6140 2.3799 2.1002 0.0000
O 13 2.0991 4.7567 4.1415 1.3722 0.7875 2.7443
O 14 3.1453 1.4151 2.0524 3.9404 4.3707 3.3497
O 15 3.8894 0.7994 1.4250 4.6042 4.7588 3.0319
C 16 3.2312 1.4159 0.7974 3.7477 3.6306 1.5831
O 17 3.1300 2.1271 1.3776 3.4958 3.2208 1.1289
O 13 O 14 O 15 C 16 O 17
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O 13 0.0000
O 14 5.1531 0.0000
O 15 5.5255 1.7303 0.0000
C 16 4.3157 2.7952 1.7348 0.0000
O 17 3.8274 3.4270 2.5260 0.7940 0.0000
ATOMIC CHARGES
N 1 -0.2534399585
C 2 0.2421177960
C 3 0.3545716268
N 4 -0.1530498406
C 5 0.2337559508
O 6 -0.3304853385
C 7 0.0869999606
C 8 0.2161634535
C 9 0.1830582874
C 10 0.0814487691
C 11 0.2846011929
O 12 -0.2442827739
O 13 -0.2650073037
O 14 -0.2155013578
O 15 -0.2175319369
C 16 0.2141899217
O 17 -0.2176084488
BOND ANGLES
5 2 1 C3 C3 Nar 166.655
11 4 3 Car Nar Car 120.344
4 3 1 Nar Car Nar 119.823
1 2 5 Nar C3 C3 166.655
8 9 6 C3 C3 O3 108.567
9 6 2 C3 O3 C3 107.231
3 4 11 Car Nar Car 120.344
4 11 10 Nar Car Car 119.464
6 9 8 O3 C3 C3 108.567
9 8 5 C3 C3 C3 107.414
TORSION ANGLES
5 2 1 3 0.026
5 2 1 7 179.974
6 2 1 3 0.026
6 2 1 7 179.974
4 3 1 2 179.974
4 3 1 7 0.026
12 3 1 2 0.026
12 3 1 7 179.974
11 4 3 1 0.026
11 4 3 12 179.974
1 2 5 8 0.026
1 2 5 14 179.974
6 2 5 8 0.026
6 2 5 14 179.974
9 6 2 1 179.974
9 6 2 5 0.026
10 7 1 2 179.974
10 7 1 3 0.026
15 8 5 2 179.974
15 8 5 14 0.026
9 8 5 2 0.026
9 8 5 14 179.974
16 9 6 2 179.974
8 9 6 2 0.026
11 10 7 1 0.026
13 11 10 7 179.974
4 11 10 7 0.026
17 16 9 6 0.026
17 16 9 8 179.974
3 4 11 10 0.026
3 4 11 13 179.974
6 9 8 5 0.026
6 9 8 15 179.974
16 9 8 5 179.974
16 9 8 15 0.026
CHIRAL ATOMS
N 1 is chiral: counterclockwise
C 2 is chiral: clockwise
C 5 is chiral: counterclockwise
C 8 is chiral: counterclockwise
C 9 is chiral: clockwise
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