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 347.063
Canonical SMILES Nc1ncnc2n(cnc12)[C@@H]3O[C@H](COP(=O)([OH-])[OH-])[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/h2-4,6-7,10,16-19H,1H2,(H2,11,12,13)/q-2/t4-,6-,7-,10-/m1/s1
CASRN® 61-19-8
COMPOUND C00020
 

2D and 3D structures/descriptors

 
2D Structure

3D structure (visualized by Jmol)
 

2D descriptors

3D descriptors

Formal charge -2
Weight 345.208
LogP(o/w) -3.30594
SlogP -4.1017
LogS -0.8933
SMR 6.8642
TPSA (A2) 179.75
Number of rings 3
Number of atoms 35
   Chiral atoms 4
   H-bond acceptor 7
   H-bond donor 3
   Acidic atoms 3
   Basic atoms 0
   Aromatic atoms 9
    Heavy atoms 23
Number of bonds 37
   Single bonds 27
   Rotatable single bonds 4
   Double bonds 0
   Triple bonds 0
   Aromatic bonds 10
Volume (A3) 268.25
ASA (A2) 547.864
VSA (A2) 318.674
Density 1.2944
Diameter 11
Dipole (debye) 0
Globularity 0.117159
Potential energy (kcal/mol) -25.6164
   angle bend energy 37.5463
   electrostatic energy -163.926
   non-bond energy -144.918
   out-of-plane energy 40.801
   solvation energy -386.242
   bond stretch-bend energy -2.52961
   torsion energy 24.8298
   Van del Waals energy 19.0078

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Completely same chiraliry