| Entry |
B05575 |
| Name |
dTDP 1-ester with 2,6-dideoxy-L-erythro-hexopyranos-3-ulose |
| Formula |
C16H24N2O14P2 |
| Weight |
530.0703 |
| Canonical SMILES |
C[C@@H]1OC(CC(=O)[C@H]1O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H](C[C@@H]2O)n3cc(C)c(=O)[nH]c3=O |
| InChI |
1/C16H24N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h5,8-9,11-14,19,21H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/t8-,9-,11+,12+,13u,14-/m0/s1 |
|
| Formal charge |
0
|
| Weight |
530.315991
|
| LogP(o/w) |
-3.819
|
| SlogP |
-2.907
|
| LogS |
-0.7234
|
| SMR |
10.47849
|
| TPSA (A2) |
227.69
|
| Number of rings |
3
|
| Number of atoms |
58
|
| Chiral atoms |
8
|
| H-bond acceptor |
13
|
| H-bond donor |
7
|
| Acidic atoms |
0
|
| Basic atoms |
0
|
| Aromatic atoms |
0
|
| Heavy atoms |
34
|
| Number of bonds |
60
|
| Single bonds |
56
|
| Rotatable single bonds |
8
|
| Double bonds |
4
|
| Triple bonds |
0
|
| Aromatic bonds |
0
|
|
| Volume (A3) |
403.75
|
| ASA (A2) |
758.9650354
|
| VSA (A2) |
469.0558369
|
| Density |
1.31347614
|
| Diameter |
18
|
| Dipole (debye) |
1.537075457
|
| Globularity |
0.03242674141
|
| Potential energy (kcal/mol) |
-77.49693797
|
| angle bend energy |
64.87149924
|
| electrostatic energy |
-181.9650174
|
| non-bond energy |
-139.9539354
|
| out-of-plane energy |
0.02334529547
|
| solvation energy |
7.287343704
|
| bond stretch-bend energy |
0.3941949179
|
| torsion energy |
-13.7085387
|
| Van del Waals energy |
42.01108199
|
|
