3DMET: B01133

Universal description

 
Entry B01133
Name AMP; adenosine 5'-monophosphate; adenylic acid; adenylate; 5'-AMP; 5'-adenylic acid; 5'-adenosine monophosphate; adenosine 5'-phosphate
Formula C10H14N5O7P
Weight 347.221
Canonical SMILES Nc1ncnc2n(cnc12)[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O
InChI 1/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
KEGG C00020
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by JSmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 347.224
LogP(o/w) -3.20594
SlogP -2.8377
LogS -0.75026
SMR 7.30796
TPSA (A2) 186.07
Number of rings 3
Number of atoms 37
   Chiral atoms 4
   H-bond acceptor 10
   H-bond donor 6
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 9
    Heavy atoms 23
Number of bonds 39
   Single bonds 29
   Rotatable single bonds 4
   Double bonds 0
   Triple bonds 0
   Aromatic bonds 10
Volume (A3) 262.75
ASA (A2) 516.182
VSA (A2) 309.424
Density 1.3215
Diameter 11
Dipole (debye) 0.953624
Globularity 0.0499315
Potential energy (kcal/mol) -36.8601
   angle bend energy 17.1949
   electrostatic energy -65.3853
   non-bond energy -40.8983
   out-of-plane energy 0.0157551
   solvation energy -1.92727
   bond stretch-bend energy -1.03263
   torsion energy -15.7232
   Van del Waals energy 24.487