UDP-β-S   Click here for help

GtoPdb Ligand ID: 1750

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 11
Hydrogen bond donors 6
Rotatable bonds 6
Topological polar surface area 252.48
Molecular weight 419.98
XLogP -2.36
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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Canonical SMILES OC1C(COP(=O)(OP(=S)(O)O)O)OC(C1O)n1ccc(=O)[nH]c1=O
Isomeric SMILES O[C@@H]1[C@@H](COP(=O)(OP(=S)(O)O)O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O
InChI InChI=1S/C9H14N2O11P2S/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(21-8)3-20-23(16,17)22-24(18,19)25/h1-2,4,6-8,13-14H,3H2,(H,16,17)(H,10,12,15)(H2,18,19,25)/t4-,6-,7-,8-/m1/s1
InChI Key HFPQTPQWHHTLHT-XVFCMESISA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
dihydroxyphosphinothioyl [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
Database Links Click here for help
ChEMBL Ligand CHEMBL2086770
GtoPdb PubChem SID 135651584
PubChem CID 22960366
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