General Information of the Compound
Compound ID
CP0869674
Compound Name
[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[(4Z)-4-methoxyimino-2-oxo-pyrimidin-1-yl]tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl][[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]hydrogen phosphate
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Structure
Formula
C31H58N7O20P3
Molecular Weight
941.756
Canonical SMILES
CCN(CC)CC.CCN(CC)CC.CO/N=c1/ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1
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InChI
InChI=1S/C19H28N5O20P3.2C6H15N/c1-38-22-10-2-4-23(18(30)20-10)16-14(28)12(26)8(41-16)6-39-45(32,33)43-47(36,37)44-46(34,35)40-7-9-13(27)15(29)17(42-9)24-5-3-11(25)21-19(24)31;2*1-4-7(5-2)6-3/h2-5,8-9,12-17,26-29H,6-7H2,1H3,(H,32,33)(H,34,35)(H,36,37)(H,20,22,30)(H,21,25,31);2*4-6H2,1-3H3/t8-,9-,12-,13-,14-,15-,16-,17-;;/m1../s1
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InChIKey
LLHVPOZSDLIOSU-LVHFVNTRSA-N
Physicochemical Property
logP
-1.5091
Rotatable Bonds
19
Heavy Atom Count
61
Polar Areas
368.92
Hydrogen Bond Donor Count
9
Hydrogen Bond Acceptor Count
22
Complexity
61

"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: 145978948
ChEMBL ID
CHEMBL4279296
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: PT02796, P2Y purinoceptor 6
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000094 1321N1 Homo sapiens (Human)  2
1
EC50 = 12 nM
   TI
   LI
   LO
   TS
2
EC50 = 1200 nM
   TI
   LI
   LO
   TS