|
3-(2-Hydroxyethyl)-uracil |
|
|
|
ID: 6779 CAS:700-03-8 Supplier:SYNCHEM OHG SMILES:n1(c(=O)[nH]ccc1=O)CCO FORMULA: C6H8N2O3
MASS: 156.1393
EXACT MASS: 156.0534921
INTERATOMIC DISTANCES
N 1 C 2 C 3 C 4 N 5 C 6
------------------------------------------------------------------
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
O 10 2.1785 2.8500 2.4741 3.2932 3.5790 3.7662
C 11 1.4250 2.1769 1.6508 2.4699 2.8417 2.9614
O 7 O 8 C 9 O 10 C 11
-------------------------------------------------------
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
ATOMIC CHARGES
N 1 -0.2446358685
C 2 0.3525119359
C 3 0.2660057008
C 4 0.0816251685
N 5 -0.1905066098
C 6 0.1086151548
O 7 -0.2443574460
O 8 -0.2667964081
C 9 0.1490802561
O 10 -0.2182445032
C 11 0.2067026192
BOND ANGLES
6 5 2 Car Nar Car 120.861
5 2 1 Nar Car Nar 118.573
2 5 6 Car Nar Car 120.861
5 6 4 Nar Car Car 119.855
TORSION ANGLES
5 2 1 3 0.026
5 2 1 9 179.974
7 2 1 3 179.974
7 2 1 9 0.026
4 3 1 2 0.026
4 3 1 9 179.974
8 3 1 2 179.974
8 3 1 9 0.026
6 4 3 1 0.026
6 4 3 8 179.974
6 5 2 1 0.026
6 5 2 7 179.974
5 6 4 3 0.026
11 9 1 2 179.974
11 9 1 3 0.026
10 11 9 1 179.974
2 5 6 4 0.026
CHIRAL ATOMS
N 1 is chiral: counterclockwise
|