thymidine   

GtoPdb Ligand ID: 4718

2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 3
Rotatable bonds 2
Topological polar surface area 104.55
Molecular weight 242.09
XLogP -0.59
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES OCC1OC(CC1O)n1cc(C)c(=O)[nH]c1=O
Isomeric SMILES OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O
InChI InChI=1S/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
InChI Key IQFYYKKMVGJFEH-XLPZGREQSA-N
Classification
Compound class Metabolite or derivative
IUPAC Name
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
Database Links
CAS Registry No. 50-89-5 (source: Scifinder)
ChEBI CHEBI:17748
ChEMBL Ligand CHEMBL52609
GtoPdb PubChem SID 178101429
PubChem CID 5789
RCSB PDB Ligand THM
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Wikipedia Thymidine