3DMET: B01816

Universal description

 
Entry B01816
Name 6-hydroxymethyl-7,8-dihydropterin diphosphate; (7,8-dihydropterin-6-yl)methyl diphosphate; 2-amino-7,8-dihydro-4-hydroxy-6-(diphosphooxymethyl)pteridine; 2-amino-4-hydroxy-6-hydroxymethyl-7,8-dihydropteridine diphosphate; 7,8-dihydropterin pyrophosphate
Formula C7H11N5O8P2
Weight 355.137
Canonical SMILES Nc1nc(O)c2N=C(CO[P@@](=O)(O)OP(=O)(O)O)CNc2n1
InChI 1/C7H11N5O8P2/c8-7-11-5-4(6(13)12-7)10-3(1-9-5)2-19-22(17,18)20-21(14,15)16/h1-2H2,(H,17,18)(H2,14,15,16)(H4,8,9,11,12,13)
KEGG C04807
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by JSmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 355.14
LogP(o/w) -3.801
SlogP -2.6517
LogS -0.64449
SMR 7.12273
TPSA (A2) 209.71
Number of rings 2
Number of atoms 33
   Chiral atoms 1
   H-bond acceptor 10
   H-bond donor 8
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 6
    Heavy atoms 22
Number of bonds 34
   Single bonds 27
   Rotatable single bonds 5
   Double bonds 1
   Triple bonds 0
   Aromatic bonds 6
Volume (A3) 248.25
ASA (A2) 540.203
VSA (A2) 303.231
Density 1.43057
Diameter 12
Dipole (debye) 1.64178
Globularity 0.0410794
Potential energy (kcal/mol) -140.955
   angle bend energy 30.5021
   electrostatic energy -155.552
   non-bond energy -136.83
   out-of-plane energy 0.0480223
   solvation energy -34.4409
   bond stretch-bend energy -1.50576
   torsion energy -37.4677
   Van del Waals energy 18.7221