4-thio-UTP   Click here for help

GtoPdb Ligand ID: 1730

Synonyms: 4-S-UTP | 4-thiouridine triphosphate
Compound class: Synthetic organic
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 14
Hydrogen bond donors 7
Rotatable bonds 8
Topological polar surface area 308.82
Molecular weight 499.95
XLogP -5.29
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES OC1C(COP(=O)(OP(=O)(OP(=O)(O)O)O)O)OC(C1O)n1ccc(=S)[nH]c1=O
Isomeric SMILES O[C@@H]1[C@@H](COP(=O)(OP(=O)(OP(=O)(O)O)O)O)O[C@H]([C@@H]1O)n1ccc(=S)[nH]c1=O
InChI InChI=1S/C9H15N2O14P3S/c12-6-4(3-22-27(18,19)25-28(20,21)24-26(15,16)17)23-8(7(6)13)11-2-1-5(29)10-9(11)14/h1-2,4,6-8,12-13H,3H2,(H,18,19)(H,20,21)(H,10,14,29)(H2,15,16,17)/t4-,6-,7-,8-/m1/s1
InChI Key GKVHYBAWZAYQDO-XVFCMESISA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl (hydroxy-phosphonooxyphosphoryl) hydrogen phosphate
Synonyms Click here for help
4-S-UTP | 4-thiouridine triphosphate
Database Links Click here for help
BindingDB Ligand 50341880
CAS Registry No. 31556-28-2 (source: Scifinder)
ChEMBL Ligand CHEMBL1767409
GtoPdb PubChem SID 135651410
PubChem CID 3033941
Search Google for chemical match using the InChIKey GKVHYBAWZAYQDO-XVFCMESISA-N
Search Google for chemicals with the same backbone GKVHYBAWZAYQDO
Search UniChem for chemical match using the InChIKey GKVHYBAWZAYQDO-XVFCMESISA-N
Search UniChem for chemicals with the same backbone GKVHYBAWZAYQDO