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](CO[P@](=O)([OH-])O[P@](=O)([OH-])OP(=O)([OH-])[OH-])[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/h2-3,5-6,9,16-17,19-20,22,24H,1H2,(H3,11,13,14,18)/q-4/t3-,5-,6-,9-/m1/s1
CASRN® 86-01-1
COMPOUND C00044
 

2D and 3D structures/descriptors

 
2D Structure

3D structure (visualized by Jmol)
 

2D descriptors

3D descriptors

Formal charge -4
Weight 519.149
LogP(o/w) -5.739
SlogP -8.1079
LogS -0.31448
SMR 8.58922
TPSA (A2) 282.17
Number of rings 3
Number of atoms 44
   Chiral atoms 6
   H-bond acceptor 7
   H-bond donor 4
   Acidic atoms 7
   Basic atoms 0
   Aromatic atoms 5
    Heavy atoms 32
Number of bonds 46
   Single bonds 39
   Rotatable single bonds 8
   Double bonds 2
   Triple bonds 0
   Aromatic bonds 5
Volume (A3) 351.75
ASA (A2) 677.635
VSA (A2) 421.636
Density 1.48737
Diameter 15
Dipole (debye) 0
Globularity 0.0819459
Potential energy (kcal/mol) -81.768
   angle bend energy 92.2592
   electrostatic energy -305.261
   non-bond energy -282.739
   out-of-plane energy 40.566
   solvation energy -951.756
   bond stretch-bend energy -1.28272
   torsion energy 31.9112
   Van del Waals energy 22.5223

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Completely same chiraliry