4-thio-UTP   Click here for help

GtoPdb Ligand ID: 1730

Synonyms: 4-S-UTP | 4-thiouridine triphosphate
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 -5.29
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(=S)[nH]c1=O
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(=S)[nH]c1=O
InChI InChI=1S/C9H15N2O14P3S/c12-6-4(3-22-27(18,19)25-28(20,21)24-26(15,16)17)23-8(7(6)13)11-2-1-5(29)10-9(11)14/h1-2,4,6-8,12-13H,3H2,(H,18,19)(H,20,21)(H,10,14,29)(H2,15,16,17)/t4-,6-,7-,8-/m1/s1
InChI Key GKVHYBAWZAYQDO-XVFCMESISA-N
References
1. Brunschweiger A, Müller CE. (2006)
P2 receptors activated by uracil nucleotides--an update.
Curr Med Chem, 13 (3): 289-312. [PMID:16475938]