MRS2698   Click here for help

GtoPdb Ligand ID: 1733

Synonyms: 2'-amino-2-thio-UTP | MRS-2698
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 14
Hydrogen bond donors 7
Rotatable bonds 8
Topological polar surface area 314.61
Molecular weight 498.96
XLogP -4.55
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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Canonical SMILES OC1C(COP(=O)(OP(=O)(OP(=O)(O)O)O)O)OC(C1N)n1ccc(=O)[nH]c1=S
Isomeric SMILES O[C@@H]1[C@@H](COP(=O)(OP(=O)(OP(=O)(O)O)O)O)O[C@H]([C@@H]1N)n1ccc(=O)[nH]c1=S
InChI InChI=1S/C9H16N3O13P3S/c10-6-7(14)4(23-8(6)12-2-1-5(13)11-9(12)29)3-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,4,6-8,14H,3,10H2,(H,18,19)(H,20,21)(H,11,13,29)(H2,15,16,17)/t4-,6-,7-,8-/m1/s1
InChI Key UWTUUIWWVPWHAA-XVFCMESISA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
[(2R,3S,4R,5R)-4-amino-3-hydroxy-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl (hydroxy-phosphonooxyphosphoryl) hydrogen phosphate
Synonyms Click here for help
2'-amino-2-thio-UTP | MRS-2698
Database Links Click here for help
BindingDB Ligand 50205406
ChEBI CHEBI:470189
ChEMBL Ligand CHEMBL373780
GtoPdb PubChem SID 135650664
PubChem CID 16116566
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