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)(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
CASRN® 61-19-8
COMPOUND C00020
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by jV)
 

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) 268.25
ASA (A2) 547.864
VSA (A2) 318.713
Density 1.2944
Diameter 11
Dipole (debye) 1.42323
Globularity 0.117159
Potential energy (kcal/mol) 53.4584
   angle bend energy 36.6621
   electrostatic energy -46.6174
   non-bond energy -27.5132
   out-of-plane energy 40.801
   solvation energy -47.2334
   bond stretch-bend energy -0.67117
   torsion energy -9.80071
   Van del Waals energy 19.1042

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Completely same chiraliry