MRS2693   Click here for help

GtoPdb Ligand ID: 1747

Synonyms: 5-iodo-UDP | 5-iodo-uridine-5'-diphosphate | MRS 2693 | MRS-2693
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 12
Hydrogen bond donors 6
Rotatable bonds 6
Topological polar surface area 237.46
Molecular weight 529.9
XLogP -3.15
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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Canonical SMILES OC1C(COP(=O)(OP(=O)(O)O)O)OC(C1O)n1c(I)cc(=O)[nH]c1=O
Isomeric SMILES O[C@@H]1[C@@H](COP(=O)(OP(=O)(O)O)O)O[C@H]([C@@H]1O)n1c(I)cc(=O)[nH]c1=O
InChI InChI=1S/C9H13IN2O12P2/c10-4-1-5(13)11-9(16)12(4)8-7(15)6(14)3(23-8)2-22-26(20,21)24-25(17,18)19/h1,3,6-8,14-15H,2H2,(H,20,21)(H,11,13,16)(H2,17,18,19)/t3-,6-,7-,8-/m1/s1
InChI Key ZPKIYZBENSTKTC-YXZULKJRSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-iodo-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid
Synonyms Click here for help
5-iodo-UDP | 5-iodo-uridine-5'-diphosphate | MRS 2693 | MRS-2693
Database Links Click here for help
CAS Registry No. 93906-48-0 (source: Scifinder)
ChEMBL Ligand CHEMBL1199729
GtoPdb PubChem SID 135650663
PubChem CID 44415771
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