General Information of the Compound
Compound ID
CP0521869
Compound Name
[(2R,3R,4R,5R)-5,6-dihydroxy-2-(hydroxymethyl)-4-phosphonooxyoxan-3-yl] dihydrogen phosphate
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Structure
Formula
C6H14O12P2
Molecular Weight
340.114
Canonical SMILES
OC[C@H]1OC(O)[C@H](O)[C@@H](OP(O)(O)=O)[C@@H]1OP(O)(O)=O
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InChI
InChI=1S/C6H14O12P2/c7-1-2-4(17-19(10,11)12)5(18-20(13,14)15)3(8)6(9)16-2/h2-9H,1H2,(H2,10,11,12)(H2,13,14,15)/t2-,3-,4-,5-,6?/m1/s1
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InChIKey
PQDZSYLXZHTVEF-IVMDWMLBSA-N
Physicochemical Property
logP
-2.9874
Rotatable Bonds
5
Heavy Atom Count
20
Polar Areas
203.44
Hydrogen Bond Donor Count
7
Hydrogen Bond Acceptor Count
8
Complexity
20

"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: 57325777
ChEMBL ID
CHEMBL2030678
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: PT05788, Inositol 1,4,5-trisphosphate receptor type 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000302 DT40 Gallus gallus (Chicken)  1
1
EC50 = 25190 nM
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