|
1,2,3,4-tetrahydro-2,4-dioxopyrimidin-5-yl-5-boronic acid |
|
|
|
ID: B187225 CAS:70523-22-7 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:c1(c(=O)[nH]c(=O)[nH]c1)[B](O)O FORMULA: C4H5BN2O4
MASS: 155.9045
EXACT MASS: 156.0342371
INTERATOMIC DISTANCES
C 1 N 2 C 3 C 4 C 5 B 6
------------------------------------------------------------------
C 1 0.0000
N 2 1.2993 0.0000
C 3 0.7500 0.7504 0.0000
C 4 1.5008 0.7504 1.3000 0.0000
C 5 0.7504 1.5000 1.2993 1.2993 0.0000
B 6 0.7504 1.9849 1.2993 2.2512 1.3000 0.0000
N 7 1.3000 1.2993 1.5008 0.7500 0.7504 1.9857
O 8 1.2993 1.3000 0.7504 1.9857 1.9849 1.5000
O 9 2.2512 1.3000 1.9857 0.7504 1.9849 3.0017
O 10 1.2993 2.5986 1.9845 2.7052 1.5008 0.7500
O 11 1.2917 2.2441 1.4936 2.6980 1.9776 0.7432
N 7 O 8 O 9 O 10 O 11
-------------------------------------------------------
N 7 0.0000
O 8 2.2512 0.0000
O 9 1.2993 2.6000 0.0000
O 10 2.2512 2.2500 3.4384 0.0000
O 11 2.5917 1.2951 3.4314 1.2951 0.0000
ATOMIC CHARGES
C 1 0.0000000000
N 2 0.0000000000
C 3 0.0000000000
C 4 0.0000000000
C 5 0.0000000000
B 6 0.0000000000
N 7 0.0000000000
O 8 0.0000000000
O 9 0.0000000000
O 10 0.0000000000
O 11 0.0000000000
BOND ANGLES
4 2 3 Car Nar Car 120.037
2 3 1 Nar Car Car 119.982
3 2 4 Car Nar Car 120.037
2 4 7 Nar Car Nar 119.982
TORSION ANGLES
4 2 3 1 0.026
4 2 3 8 179.974
2 3 1 5 0.026
2 3 1 6 179.974
8 3 1 5 179.974
8 3 1 6 0.026
9 4 7 5 179.974
2 4 7 5 0.026
7 5 1 3 0.026
7 5 1 6 179.974
10 6 1 3 179.974
10 6 1 5 0.026
11 6 1 3 0.026
11 6 1 5 179.974
4 7 5 1 0.026
3 2 4 7 0.026
3 2 4 9 179.974
|