UTPγS   Click here for help

GtoPdb Ligand ID: 1735

Synonyms: UTPgammaS
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 14
Hydrogen bond donors 7
Rotatable bonds 8
Topological polar surface area 308.82
Molecular weight 499.95
XLogP -3.59
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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Canonical SMILES OC1C(COP(=O)(OP(=O)(OP(=S)(O)O)O)O)OC(C1O)n1ccc(=O)[nH]c1=O
Isomeric SMILES O[C@@H]1[C@@H](COP(=O)(OP(=O)(OP(=S)(O)O)O)O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O
InChI InChI=1S/C9H15N2O14P3S/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(23-8)3-22-26(16,17)24-27(18,19)25-28(20,21)29/h1-2,4,6-8,13-14H,3H2,(H,16,17)(H,18,19)(H,10,12,15)(H2,20,21,29)/t4-,6-,7-,8-/m1/s1
InChI Key DUDALCZPYHIGIR-XVFCMESISA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(dihydroxyphosphinothioyloxy-hydroxyphosphoryl) [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
Synonyms Click here for help
UTPgammaS
Database Links Click here for help
BindingDB Ligand 50205417
CAS Registry No. 79049-97-1 (source: Scifinder)
ChEMBL Ligand CHEMBL220200
GtoPdb PubChem SID 135651593
PubChem CID 5311494
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