MRS2782   Click here for help

GtoPdb Ligand ID: 1748

Synonyms: Uridine-5'-α,β-methylene-diphosphate triethylammonium salt
PDB Ligand
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 228.23
Molecular weight 402.02
XLogP -4.03
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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Canonical SMILES OC1C(COP(=O)(CP(=O)(O)O)O)OC(C1O)n1ccc(=O)[nH]c1=O
Isomeric SMILES O[C@@H]1[C@@H](COP(=O)(CP(=O)(O)O)O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O
InChI InChI=1S/C10H16N2O11P2/c13-6-1-2-12(10(16)11-6)9-8(15)7(14)5(23-9)3-22-25(20,21)4-24(17,18)19/h1-2,5,7-9,14-15H,3-4H2,(H,20,21)(H,11,13,16)(H2,17,18,19)/t5-,7-,8-,9-/m1/s1
InChI Key PDEGDTTUBZXACY-ZOQUXTDFSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
Synonyms Click here for help
Uridine-5'-α,β-methylene-diphosphate triethylammonium salt
Database Links Click here for help
GtoPdb PubChem SID 135650665
PubChem CID 44585949
RCSB PDB Ligand 44P
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