| Entry |
B01913 |
| Name |
Formamidopyrimidine nucleoside triphosphate |
| Formula |
C10H18N5O15P3 |
| Weight |
541.0012 |
| Canonical SMILES |
Nc1nc(N[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(NC=O)c(=O)[nH]1 |
| InChI |
1/C10H18N5O15P3/c11-10-14-7(4(12-2-16)8(19)15-10)13-9-6(18)5(17)3(28-9)1-27-32(23,24)30-33(25,26)29-31(20,21)22/h2-3,5-6,9,17-18H,1H2,(H,12,16)(H,23,24)(H,25,26)(H2,20,21,22)(H4,11,13,14,15,19)/t3-,5-,6-,9-/m1/s1 |
|
| Formal charge |
0
|
| Weight |
541.1959934
|
| LogP(o/w) |
-5.939
|
| SlogP |
-7.485
|
| LogS |
0.20276
|
| SMR |
9.75583
|
| TPSA (A2) |
318.12
|
| Number of rings |
2
|
| Number of atoms |
51
|
| Chiral atoms |
6
|
| H-bond acceptor |
14
|
| H-bond donor |
13
|
| Acidic atoms |
0
|
| Basic atoms |
0
|
| Aromatic atoms |
0
|
| Heavy atoms |
33
|
| Number of bonds |
52
|
| Single bonds |
48
|
| Rotatable single bonds |
10
|
| Double bonds |
4
|
| Triple bonds |
0
|
| Aromatic bonds |
0
|
|
| Volume (A3) |
367.875
|
| ASA (A2) |
693.910814
|
| VSA (A2) |
439.8021533
|
| Density |
1.471140995
|
| Diameter |
16
|
| Dipole (debye) |
1.724080129
|
| Globularity |
0.06417709323
|
| Potential energy (kcal/mol) |
-60.03523502
|
| angle bend energy |
91.364682
|
| electrostatic energy |
-259.0034205
|
| non-bond energy |
-228.7856269
|
| out-of-plane energy |
78.38529965
|
| solvation energy |
-54.77872187
|
| bond stretch-bend energy |
0.9741022026
|
| torsion energy |
-23.59847834
|
| Van del Waals energy |
30.21779368
|
|
