| Entry |
B01886 |
| Name |
Adenylylselenate; Adenosine-5'-phosphoselenate |
| Formula |
C10H14N5O10PSe |
| Weight |
474.9644 |
| Canonical SMILES |
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](COP(=O)(O)O[Se](=O)(=O)O)[C@@H](O)[C@H]3O |
| InChI |
1/C10H14N5O10PSe/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-26(18,19)25-27(20,21)22/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H2,11,12,13)(H,20,21,22)/t4-,6-,7-,10-/m1/s1 |
|
| Formal charge |
0
|
| Weight |
474.183991
|
| LogP(o/w) |
-2.76394
|
| SlogP |
-3.5245
|
| LogS |
-0.70586
|
| SMR |
8.12916
|
| TPSA (A2) |
229.44
|
| Number of rings |
3
|
| Number of atoms |
41
|
| Chiral atoms |
5
|
| H-bond acceptor |
12
|
| H-bond donor |
6
|
| Acidic atoms |
0
|
| Basic atoms |
0
|
| Aromatic atoms |
9
|
| Heavy atoms |
27
|
| Number of bonds |
43
|
| Single bonds |
33
|
| Rotatable single bonds |
6
|
| Double bonds |
0
|
| Triple bonds |
0
|
| Aromatic bonds |
10
|
|
| Volume (A3) |
308.875
|
| ASA (A2) |
602.7902706
|
| VSA (A2) |
359.9106681
|
| Density |
1.535197058
|
| Diameter |
13
|
| Dipole (debye) |
0.7133858469
|
| Globularity |
0.03904847938
|
| Potential energy (kcal/mol) |
-25.63742412
|
| angle bend energy |
16.21887635
|
| electrostatic energy |
-70.45473886
|
| non-bond energy |
-44.96697414
|
| out-of-plane energy |
0.01814428749
|
| solvation energy |
4.365686524
|
| bond stretch-bend energy |
-1.175565405
|
| torsion energy |
0.6237125146
|
| Van del Waals energy |
25.48776472
|
|
