2-thioUTP   Click here for help

GtoPdb Ligand ID: 3398

Synonyms: 2-thio-UTP
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 308.82
Molecular weight 499.95
XLogP -4.48
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(C1O)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]1O)n1ccc(=O)[nH]c1=S
InChI InChI=1S/C9H15N2O14P3S/c12-5-1-2-11(9(29)10-5)8-7(14)6(13)4(23-8)3-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,4,6-8,13-14H,3H2,(H,18,19)(H,20,21)(H,10,12,29)(H2,15,16,17)/t4-,6-,7-,8-/m1/s1
InChI Key KHYOUGAATNYCAZ-XVFCMESISA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl (hydroxy-phosphonooxyphosphoryl) hydrogen phosphate
Synonyms Click here for help
2-thio-UTP
Database Links Click here for help
CAS Registry No. 35763-29-2 (source: Scifinder)
ChEMBL Ligand CHEMBL217803
GtoPdb PubChem SID 178100411
PubChem CID 10174453
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