UDP-xylose   

GtoPdb Ligand ID: 4730

2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 16
Hydrogen bond donors 8
Rotatable bonds 8
Topological polar surface area 296.38
Molecular weight 536.04
XLogP -5.17
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
Canonical SMILES OC1C(COP(=O)(OP(=O)(OC2OCC(C(C2O)O)O)O)O)OC(C1O)n1ccc(=O)[nH]c1=O
Isomeric SMILES O[C@@H]1[C@@H](COP(=O)(OP(=O)(O[C@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O)O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O
InChI InChI=1S/C14H22N2O16P2/c17-5-3-28-13(11(22)8(5)19)31-34(26,27)32-33(24,25)29-4-6-9(20)10(21)12(30-6)16-2-1-7(18)15-14(16)23/h1-2,5-6,8-13,17,19-22H,3-4H2,(H,24,25)(H,26,27)(H,15,18,23)/t5-,6-,8+,9-,10-,11-,12-,13-/m1/s1
InChI Key DQQDLYVHOTZLOR-OCIMBMBZSA-N
Classification
Compound class Metabolite or derivative
IUPAC Name
{[(2R,3S,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({[hydroxy({[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy})phosphoryl]oxy})phosphinic acid
Database Links
CAS Registry No. 3616-06-6 (source: Scifinder)
ChEBI CHEBI:16082
GtoPdb PubChem SID 178101441
PubChem CID 19235
RCSB PDB Ligand UDX
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