3DMET: B05093

Universal description

 
Entry B05093
Name 6-pyruvoyltetrahydropterin; 6-(1,2-dioxopropyl)-5,6,7,8-tetrahydropterin; 6-pyruvoyl-5,6,7,8-tetrahydropterin
Formula C9H11N5O3
Weight 237.216
Canonical SMILES CC(=O)C(=O)[C@H]1CNc2nc(N)[nH]c(=O)c2N1
InChI 1/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h4,12H,2H2,1H3,(H4,10,11,13,14,17)/t4-/m1/s1
KEGG C03684
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by JSmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 237.219
LogP(o/w) -1.949
SlogP -2.6805
LogS -1.3869
SMR 5.74055
TPSA (A2) 125.68
Number of rings 2
Number of atoms 28
   Chiral atoms 1
   H-bond acceptor 4
   H-bond donor 4
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 17
Number of bonds 29
   Single bonds 24
   Rotatable single bonds 2
   Double bonds 5
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 200.875
ASA (A2) 426.462
VSA (A2) 236.833
Density 1.18093
Diameter 9
Dipole (debye) 0.45702
Globularity 0.0275419
Potential energy (kcal/mol) 25.6936
   angle bend energy 16.784
   electrostatic energy -22.289
   non-bond energy 0.0489903
   out-of-plane energy 0.0940448
   solvation energy -31.2043
   bond stretch-bend energy 0.377715
   torsion energy 6.13392
   Van del Waals energy 22.338