General Information of the Compound
Compound ID
CP0515833
Compound Name
[(2R,3S,4R,5R)-4-(carbamoylamino)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
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Structure
Formula
C10H16N4O12P2
Molecular Weight
446.202
Canonical SMILES
NC(=O)N[C@@H]1[C@H](O)[C@@H](COP(O)(=O)OP(O)(O)=O)O[C@H]1n1ccc(=O)[nH]c1=O
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InChI
InChI=1S/C10H16N4O12P2/c11-9(17)13-6-7(16)4(3-24-28(22,23)26-27(19,20)21)25-8(6)14-2-1-5(15)12-10(14)18/h1-2,4,6-8,16H,3H2,(H,22,23)(H3,11,13,17)(H,12,15,18)(H2,19,20,21)/t4-,6-,7-,8-/m1/s1
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InChIKey
WJKJXUWDLOJPCX-XVFCMESISA-N
Physicochemical Property
logP
-2.9419
Rotatable Bonds
7
Heavy Atom Count
28
Polar Areas
252.73
Hydrogen Bond Donor Count
7
Hydrogen Bond Acceptor Count
10
Complexity
28

"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: 44585964
ChEMBL ID
CHEMBL527872
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)  1
1
EC50 = 4700 nM
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