| Entry |
B05166 |
| Name |
2,5-Diamino-6-(5'-triphosphoryl-3',4'-trihydroxy-2'-oxopentyl)- amino-4-oxopyrimidine |
| Formula |
C9H18N5O14P3 |
| Weight |
513.0063 |
| Canonical SMILES |
Nc1nc(NCC(=O)C(O)C(O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)c(N)c(=O)[nH]1 |
| InChI |
1/C9H18N5O14P3/c10-5-7(13-9(11)14-8(5)18)12-1-3(15)6(17)4(16)2-26-30(22,23)28-31(24,25)27-29(19,20)21/h4,6,16-17H,1-2,10H2,(H,22,23)(H,24,25)(H2,19,20,21)(H4,11,12,13,14,18) |
|
| Formal charge |
0
|
| Weight |
513.1859941
|
| LogP(o/w) |
-6.209
|
| SlogP |
-7.4281
|
| LogS |
0.42111
|
| SMR |
9.3759
|
| TPSA (A2) |
322.88
|
| Number of rings |
1
|
| Number of atoms |
49
|
| Chiral atoms |
4
|
| H-bond acceptor |
13
|
| H-bond donor |
13
|
| Acidic atoms |
0
|
| Basic atoms |
0
|
| Aromatic atoms |
0
|
| Heavy atoms |
31
|
| Number of bonds |
49
|
| Single bonds |
45
|
| Rotatable single bonds |
12
|
| Double bonds |
4
|
| Triple bonds |
0
|
| Aromatic bonds |
0
|
|
| Volume (A3) |
351.625
|
| ASA (A2) |
712.129536
|
| VSA (A2) |
431.7685929
|
| Density |
1.459469589
|
| Diameter |
16
|
| Dipole (debye) |
1.631963188
|
| Globularity |
0.02549662726
|
| Potential energy (kcal/mol) |
2.056104083
|
| angle bend energy |
80.89361192
|
| electrostatic energy |
-225.1924495
|
| non-bond energy |
-197.0190342
|
| out-of-plane energy |
119.2505774
|
| solvation energy |
-30.5285713
|
| bond stretch-bend energy |
1.610148256
|
| torsion energy |
-26.4705799
|
| Van del Waals energy |
28.17341526
|
|
