General Information of the Compound
Compound ID
CP0483092
Compound Name
[[(2R,3S,4R,5R)-5-(6-amino-2-piperazin-1-ylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
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Structure
Formula
C15H25N7O9P2
Molecular Weight
509.353
Canonical SMILES
Nc1nc(nc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)CP(O)(O)=O)[C@@H](O)[C@H]1O)N1CCNCC1
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InChI
InChI=1S/C15H25N7O9P2/c16-12-9-13(20-15(19-12)21-3-1-17-2-4-21)22(6-18-9)14-11(24)10(23)8(31-14)5-30-33(28,29)7-32(25,26)27/h6,8,10-11,14,17,23-24H,1-5,7H2,(H,28,29)(H2,16,19,20)(H2,25,26,27)/t8-,10-,11-,14-/m1/s1
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InChIKey
GUHCLCYLXMLIOC-IDTAVKCVSA-N
Physicochemical Property
logP
-2.2255
Rotatable Bonds
7
Heavy Atom Count
33
Polar Areas
238.64
Hydrogen Bond Donor Count
7
Hydrogen Bond Acceptor Count
13
Complexity
33

"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: 145925614
ChEMBL ID
CHEMBL4569080
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: PT03381, 5'-nucleotidase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000111 MDA-MB-231 Homo sapiens (Human)  1
1
Ki = 238 nM
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