3DMET: B01191

Universal description

 
Entry B01191
Name Thymidine; Deoxythymidine
Formula C10H14N2O5
Weight 242.09
Canonical SMILES Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O
InChI 1/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1
CASRN® 50-89-5
COMPOUND C00214
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by jV)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 242.231
LogP(o/w) -1.789
SlogP -1.0898
LogS -0.29291
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) 431.731
VSA (A2) 247.128
Density 1.15142
Diameter 9
Dipole (debye) 0.768374
Globularity 0.0972579
Potential energy (kcal/mol) 11.7232
   angle bend energy 13.5773
   electrostatic energy -41.4725
   non-bond energy -18.7073
   out-of-plane energy 0.00267873
   solvation energy -14.7069
   bond stretch-bend energy 0.232331
   torsion energy 12.1422
   Van del Waals energy 22.7652

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Completely same chiraliry