3DMET: B05149

Universal description

 
Entry B05149
Name 1-(5'-phosphoribosyl)-5-amino-4-(N-succinocarboxamide)-imidazole; 1-(5'-phosphoribosyl)-4-(N-succinocarboxamide)-5-aminoimidazole; 5'-phosphoribosyl-4-(N-succinocarboxamide)-5-aminoimidazole; (S)-2-[5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxamido]succinate; SAICAR
Formula C13H19N4O12P
Weight 454.282
Canonical SMILES Nc1c(ncn1[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChI 1/C13H19N4O12P/c14-10-7(11(22)16-4(13(23)24)1-6(18)19)15-3-17(10)12-9(21)8(20)5(29-12)2-28-30(25,26)27/h3-5,8-9,12,20-21H,1-2,14H2,(H,16,22)(H,18,19)(H,23,24)(H2,25,26,27)/t4-,5+,8+,9+,12+/m0/s1
KEGG C04823
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by JSmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 454.285
LogP(o/w) -4.6
SlogP -4.1232
LogS 0.55993
SMR 9.11264
TPSA (A2) 263.99
Number of rings 2
Number of atoms 49
   Chiral atoms 5
   H-bond acceptor 13
   H-bond donor 11
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 5
    Heavy atoms 30
Number of bonds 50
   Single bonds 42
   Rotatable single bonds 9
   Double bonds 3
   Triple bonds 0
   Aromatic bonds 5
Volume (A3) 343
ASA (A2) 640.972
VSA (A2) 400.907
Density 1.32445
Diameter 15
Dipole (debye) 1.92022
Globularity 0.0509189
Potential energy (kcal/mol) -29.1465
   angle bend energy 18.4435
   electrostatic energy -70.1077
   non-bond energy -44.3604
   out-of-plane energy 0.28293
   solvation energy -20.4991
   bond stretch-bend energy -0.0652178
   torsion energy -7.2549
   Van del Waals energy 25.7474