| Entry |
B05167 |
| Name |
6-(3'-Triphosphoryl-1'-methylglyceryl)-7-methyl-7,8-dihydrobiopterin |
| Formula |
C11H20N5O13P3 |
| Weight |
523.027 |
| Canonical SMILES |
CC1Nc2nc(N)[nH]c(=O)c2N=C1C(C)(O)C(O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O |
| InChI |
1/C11H20N5O13P3/c1-4-7(14-6-8(13-4)15-10(12)16-9(6)18)11(2,19)5(17)3-27-31(23,24)29-32(25,26)28-30(20,21)22/h4-5,17,19H,3H2,1-2H3,(H,23,24)(H,25,26)(H2,20,21,22)(H4,12,13,15,16,18) |
|
| Formal charge |
0
|
| Weight |
523.2249939
|
| LogP(o/w) |
-4.931
|
| SlogP |
-5.7227
|
| LogS |
-0.78556
|
| SMR |
10.12116
|
| TPSA (A2) |
292.15
|
| Number of rings |
2
|
| Number of atoms |
52
|
| Chiral atoms |
5
|
| H-bond acceptor |
13
|
| H-bond donor |
12
|
| Acidic atoms |
0
|
| Basic atoms |
0
|
| Aromatic atoms |
0
|
| Heavy atoms |
32
|
| Number of bonds |
53
|
| Single bonds |
49
|
| Rotatable single bonds |
9
|
| Double bonds |
4
|
| Triple bonds |
0
|
| Aromatic bonds |
0
|
|
| Volume (A3) |
370.75
|
| ASA (A2) |
704.8813591
|
| VSA (A2) |
438.1726843
|
| Density |
1.411260942
|
| Diameter |
16
|
| Dipole (debye) |
1.639025904
|
| Globularity |
0.05383104074
|
| Potential energy (kcal/mol) |
-37.24386821
|
| angle bend energy |
80.90936419
|
| electrostatic energy |
-221.9889138
|
| non-bond energy |
-185.5998098
|
| out-of-plane energy |
72.26690809
|
| solvation energy |
-57.58282741
|
| bond stretch-bend energy |
2.309494902
|
| torsion energy |
-32.021523
|
| Van del Waals energy |
36.38910397
|
|
