3DMET: B01191

Universal description

 
Entry B01191
Name Thymidine; Deoxythymidine
Formula C10H14N2O5
Weight 242.09
Canonical SMILES *C(*)(*)c1cn([C@@H]2O[C@@H]([C@@H](O)C2(*)*)C(*)(*)O)c(=O)[nH]c1=O
InChI 1/C17H17NO2/c1-20-14-9-11-6-7-18-13-8-10-4-2-3-5-12(10)16(15(11)13)17(14)19/h2-5,9,13,18-19H,6-8H2,1H3/p+1/t13-/m1/s1
CASRN® 50-89-5
COMPOUND C00214
 

2D and 3D structures/descriptors

 
2D Structure

3D structure (visualized by Jmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 242.231
LogP(o/w) -1.789
SlogP -1.0898
LogS 3.7489
SMR 5.55053
TPSA (A2) 99.1
Number of rings 2
Number of atoms 31
   Chiral atoms 3
   H-bond acceptor 5
   H-bond donor 3
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 17
Number of bonds 32
   Single bonds 29
   Rotatable single bonds 2
   Double bonds 3
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 210.375
ASA (A2) 431.48
VSA (A2) 247.128
Density 1.11792
Diameter 9
Dipole (debye) 0
Globularity 0.0972634
Potential energy (kcal/mol) 54.454
   angle bend energy 14.0177
   electrostatic energy -37.4364
   non-bond energy -19.3631
   out-of-plane energy 0.00253586
   solvation energy -12.1246
   bond stretch-bend energy 0.191956
   torsion energy 14.543
   Van del Waals energy 18.0733

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Completely same chiraliry