3DMET: B01137

Universal description

 
Entry B01137
Name GTP; Guanosine 5'-triphosphate
Formula C10H16N5O14P3
Weight 522.991
Canonical SMILES Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O
InChI 1/C10H16N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
CASRN® 86-01-1
COMPOUND C00044
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by jV)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 523.181
LogP(o/w) -5.539
SlogP -5.5799
LogS -0.0284
SMR 9.47674
TPSA (A2) 294.81
Number of rings 3
Number of atoms 48
   Chiral atoms 6
   H-bond acceptor 14
   H-bond donor 11
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 5
    Heavy atoms 32
Number of bonds 50
   Single bonds 43
   Rotatable single bonds 8
   Double bonds 2
   Triple bonds 0
   Aromatic bonds 5
Volume (A3) 351.625
ASA (A2) 677.931
VSA (A2) 421.636
Density 1.48789
Diameter 15
Dipole (debye) 2.97989
Globularity 0.0819415
Potential energy (kcal/mol) -67.298
   angle bend energy 90.9241
   electrostatic energy -213.852
   non-bond energy -192.252
   out-of-plane energy 40.5666
   solvation energy -61.9735
   bond stretch-bend energy 1.40287
   torsion energy -34.8689
   Van del Waals energy 21.6003

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Completely same chiraliry