General Information of the Compound
Compound ID
CP0387327
Compound Name
dihydroxyphosphinothioyl [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
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Synonyms
(dihydroxyphosphinothioyloxy-hydroxyphosphoryl) [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
AC1NSKQ9
BDBM50205417
CHEMBL220200
GTPL1735
SCHEMBL338166
UTP-Gamma-S
UTP..gamma..S
UTPgammaS
dihydroxyphosphinothioyl [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
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Structure
Formula
C9H15N2O14P3S
Molecular Weight
500.208
Canonical SMILES
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(=O)OP(O)(=O)OP(O)(S)=O)n1ccc(=O)[nH]c1=O
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InChI
InChI=1S/C9H15N2O14P3S/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(23-8)3-22-26(16,17)24-27(18,19)25-28(20,21)29/h1-2,4,6-8,13-14H,3H2,(H,16,17)(H,18,19)(H,10,12,15)(H2,20,21,29)/t4-,6-,7-,8-/m1/s1
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InChIKey
DUDALCZPYHIGIR-XVFCMESISA-N
Physicochemical Property
logP
-1.5634
Rotatable Bonds
8
Heavy Atom Count
29
Polar Areas
244.14
Hydrogen Bond Donor Count
7
Hydrogen Bond Acceptor Count
12
Complexity
29

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 5311494
SID: 14859920
ChEMBL ID
CHEMBL220200
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT04714, P2Y purinoceptor 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000094 1321N1 Homo sapiens (Human)  2
1
EC50 = 240 nM
   TI
   LI
   LO
   TS
2
Ki = 3467.37 nM
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( UTPgammaS )
Drug Name UTPgammaS
Target(s)
P2Y purinoceptor 2 (P2RY2)
Agonist
P2Y purinoceptor 4 (P2RY4)
Agonist