| Entry |
B05573 |
| Name |
dTDP 1-ester with (6R)-5,6-dihydro-4-hydroxy-6-methyl-5-oxo-2H-pyran |
| Formula |
C16H22N2O14P2 |
| Weight |
528.0546 |
| Canonical SMILES |
C[C@H]1OC(OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H](C[C@@H]2O)n3cc(C)c(=O)[nH]c3=O)C=C(O)C1=O |
| InChI |
1/C16H22N2O14P2/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/h4-5,8-9,11-13,19-20H,3,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/t8-,9+,11-,12-,13u/m1/s1 |
| CASRN® |
321847-68-1 |
|
| Formal charge |
0
|
| Weight |
528.299991
|
| LogP(o/w) |
-2.919
|
| SlogP |
-2.2161
|
| LogS |
-1.22392
|
| SMR |
10.48729
|
| TPSA (A2) |
227.69
|
| Number of rings |
3
|
| Number of atoms |
56
|
| Chiral atoms |
7
|
| H-bond acceptor |
13
|
| H-bond donor |
7
|
| Acidic atoms |
0
|
| Basic atoms |
0
|
| Aromatic atoms |
0
|
| Heavy atoms |
34
|
| Number of bonds |
58
|
| Single bonds |
53
|
| Rotatable single bonds |
8
|
| Double bonds |
5
|
| Triple bonds |
0
|
| Aromatic bonds |
0
|
|
| Volume (A3) |
397.125
|
| ASA (A2) |
749.808554
|
| VSA (A2) |
458.9549104
|
| Density |
1.330311593
|
| Diameter |
18
|
| Dipole (debye) |
0.9810747646
|
| Globularity |
0.03263593566
|
| Potential energy (kcal/mol) |
-78.76925608
|
| angle bend energy |
67.95361713
|
| electrostatic energy |
-188.9950003
|
| non-bond energy |
-142.5050628
|
| out-of-plane energy |
0.005445285226
|
| solvation energy |
4.414544163
|
| bond stretch-bend energy |
-0.144838749
|
| torsion energy |
-14.02782389
|
| Van del Waals energy |
46.48993747
|
|
