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1,3-Bis(2-hydroxyethyl)-6-methyluracil |
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ID: 6778 CAS:20551-21-7 Supplier:SYNCHEM OHG SMILES:n1(c(=O)n(c(cc1=O)C)CCO)CCO FORMULA: C9H14N2O4
MASS: 214.2185
EXACT MASS: 214.0953569
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 1.4167 0.8203 1.6394 1.4166 0.0000
C 6 1.6394 1.4311 1.4167 0.8120 0.8250 0.0000
O 7 1.4352 0.8250 2.1899 2.4750 1.4311 2.1873
O 8 1.4280 2.1865 0.8233 1.4250 2.4627 2.1688
C 9 0.8275 1.4250 1.4352 2.1802 2.1704 2.4669
C 10 2.4657 2.1802 2.1754 1.4250 1.4250 0.8264
O 11 2.1785 2.8500 2.4741 3.2932 3.5790 3.7662
C 12 1.4250 2.1769 1.6508 2.4699 2.8417 2.9614
C 13 2.1727 1.4218 2.4643 2.1677 0.8249 1.4258
C 14 2.8456 2.1763 2.9598 2.4565 1.4289 1.6446
O 15 3.5851 2.8507 3.7666 3.2815 2.1827 2.4695
O 7 O 8 C 9 C 10 O 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
C 10 2.8559 2.8500 3.2932 0.0000
O 11 2.9670 2.1865 1.4250 4.5824 0.0000
C 12 2.4699 1.4352 0.8233 3.7713 0.8233 0.0000
C 13 1.6507 3.2876 2.8467 1.6363 4.2717 3.5815
C 14 2.4757 3.7636 3.5842 1.4092 5.0018 4.2706
O 15 2.9745 4.5771 4.2757 2.1621 5.7007 5.0032
C 13 C 14 O 15
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C 13 0.0000
C 14 0.8251 0.0000
O 15 1.4289 0.8249 0.0000
ATOMIC CHARGES
N 1 -0.2460252193
C 2 0.3336528011
C 3 0.2655194146
C 4 0.0737258133
N 5 -0.2820946747
C 6 0.0464350435
O 7 -0.2461952626
O 8 -0.2668099802
C 9 0.1490255270
C 10 0.0503175345
O 11 -0.2182445065
C 12 0.2067018681
C 13 0.1456507209
C 14 0.2065870096
O 15 -0.2182460894
BOND ANGLES
6 5 2 Car Nar Car 120.861
5 2 1 Nar Car Nar 118.573
13 5 2 C3 Nar Car 119.569
5 2 1 Nar Car Nar 118.573
2 5 6 Car Nar Car 120.861
5 6 4 Nar Car Car 119.855
13 5 6 C3 Nar Car 119.570
5 6 4 Nar Car Car 119.855
2 5 13 Car Nar C3 119.569
5 13 14 Nar C3 C3 119.999
6 5 13 Car Nar C3 119.570
5 13 14 Nar C3 C3 119.999
TORSION ANGLES
6 4 3 8 179.974
6 4 3 1 0.026
6 5 2 7 179.974
6 5 2 1 0.026
13 5 2 7 0.026
13 5 2 1 179.974
10 6 4 3 179.974
5 6 4 3 0.026
12 9 1 2 179.974
12 9 1 3 0.026
11 12 9 1 179.974
2 5 6 4 0.026
2 5 6 10 179.974
13 5 6 4 179.974
13 5 6 10 0.026
2 5 13 14 179.974
6 5 13 14 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 13 14 15 179.974
4 3 1 9 179.974
4 3 1 2 0.026
8 3 1 9 0.026
8 3 1 2 179.974
CHIRAL ATOMS
N 1 is chiral: counterclockwise
N 5 is chiral: counterclockwise
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