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1,3-Bis(2-hydroxyethyl)-5-fluorouracil |
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ID: 6780 CAS:55185-82-5 Supplier:SYNCHEM OHG SMILES:n1(c(=O)n(cc(c1=O)F)CCO)CCO FORMULA: C8H11FN2O4
MASS: 218.1823
EXACT MASS: 218.0702851
INTERATOMIC DISTANCES
N 1 C 2 C 3 C 4 N 5 C 6
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N 1 0.0000
C 2 0.8275 0.0000
C 3 0.8250 1.4352 0.0000
C 4 1.4208 1.6500 0.8192 0.0000
N 5 1.4166 0.8203 1.6393 1.4166 0.0000
C 6 1.6393 1.4310 1.4166 0.8119 0.8250 0.0000
O 7 1.4352 0.8250 2.1899 2.4750 1.4310 2.1872
O 8 1.4280 2.1865 0.8233 1.4250 2.4626 2.1687
C 9 0.8275 1.4250 1.4352 2.1802 2.1703 2.4668
O 10 2.1785 2.8500 2.4741 3.2932 3.5789 3.7661
C 11 1.4250 2.1769 1.6508 2.4699 2.8416 2.9613
C 12 2.1727 1.4218 2.4643 2.1677 0.8250 1.4258
C 13 2.8455 2.1762 2.9597 2.4565 1.4289 1.6446
O 14 3.5851 2.8507 3.7666 3.2815 2.1828 2.4696
F 15 2.1749 2.4750 1.4218 0.8250 2.1708 1.4155
O 7 O 8 C 9 O 10 C 11 C 12
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O 7 0.0000
O 8 2.8631 0.0000
C 9 1.6466 1.6583 0.0000
O 10 2.9670 2.1865 1.4250 0.0000
C 11 2.4699 1.4352 0.8233 0.8233 0.0000
C 12 1.6507 3.2876 2.8467 4.2717 3.5815 0.0000
C 13 2.4756 3.7635 3.5841 5.0017 4.2705 0.8250
O 14 2.9745 4.5771 4.2757 5.7007 5.0032 1.4289
F 15 3.3000 1.6443 2.8570 3.7763 2.9718 2.8413
C 13 O 14 F 15
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C 13 0.0000
O 14 0.8250 0.0000
F 15 2.9523 3.7575 0.0000
ATOMIC CHARGES
N 1 -0.2441479459
C 2 0.3340482744
C 3 0.2933818499
C 4 0.2131977058
N 5 -0.2748682216
C 6 0.1144201566
O 7 -0.2461847923
O 8 -0.2643221084
C 9 0.1490974225
O 10 -0.2182445022
C 11 0.2067028422
C 12 0.1461040499
C 13 0.2065992696
O 14 -0.2182459402
F 15 -0.1975380602
BOND ANGLES
6 5 2 Car Nar Car 120.864
5 2 1 Nar Car Nar 118.570
12 5 2 C3 Nar Car 119.569
5 2 1 Nar Car Nar 118.570
2 5 6 Car Nar Car 120.864
5 6 4 Nar Car Car 119.859
12 5 6 C3 Nar Car 119.567
5 6 4 Nar Car Car 119.859
2 5 12 Car Nar C3 119.569
5 12 13 Nar C3 C3 119.999
6 5 12 Car Nar C3 119.567
5 12 13 Nar C3 C3 119.999
15 4 3 F Car Car 119.712
4 3 1 Car Car Nar 119.566
3 4 15 Car Car F 119.712
TORSION ANGLES
6 5 2 7 179.974
6 5 2 1 0.026
12 5 2 7 0.026
12 5 2 1 179.974
5 6 4 3 0.026
5 6 4 15 179.974
11 9 1 2 179.974
11 9 1 3 0.026
10 11 9 1 179.974
2 5 6 4 0.026
12 5 6 4 179.974
2 5 12 13 179.974
6 5 12 13 0.026
5 2 1 9 179.974
5 2 1 3 0.026
7 2 1 9 0.026
7 2 1 3 179.974
5 12 13 14 179.974
8 3 1 9 0.026
8 3 1 2 179.974
4 3 1 9 179.974
4 3 1 2 0.026
6 4 3 8 179.974
6 4 3 1 0.026
15 4 3 8 0.026
15 4 3 1 179.974
CHIRAL ATOMS
N 1 is chiral: counterclockwise
N 5 is chiral: counterclockwise
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