3-phenacyl-UDP   Click here for help

GtoPdb Ligand ID: 1745

Synonyms: phenacyl-UDP
Compound class: Synthetic organic
Comment: 3-phenacyl-UDP is a synthetic uracil nucleotide derivative.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 13
Hydrogen bond donors 5
Rotatable bonds 9
Topological polar surface area 243.67
Molecular weight 522.04
XLogP -2.51
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES OC1C(O)C(OC1n1ccc(=O)n(c1=O)CC(=O)c1ccccc1)COP(=O)(OP(=O)(O)O)O
Isomeric SMILES O[C@@H]1[C@H](O)[C@H](O[C@H]1n1ccc(=O)n(c1=O)CC(=O)c1ccccc1)COP(=O)(OP(=O)(O)O)O
InChI InChI=1S/C17H20N2O13P2/c20-11(10-4-2-1-3-5-10)8-19-13(21)6-7-18(17(19)24)16-15(23)14(22)12(31-16)9-30-34(28,29)32-33(25,26)27/h1-7,12,14-16,22-23H,8-9H2,(H,28,29)(H2,25,26,27)/t12-,14-,15-,16-/m1/s1
InChI Key SEUHNFHNNANEAJ-DTZQCDIJSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
[(2R,3S,4R,5R)-5-[2,4-dioxo-3-(2-oxo-2-phenylethyl)pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
Synonyms Click here for help
phenacyl-UDP
Database Links Click here for help
BindingDB Ligand 50199191
ChEMBL Ligand CHEMBL215294
GtoPdb PubChem SID 135651408
PubChem CID 11994011
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