General Information of the Compound
Compound ID
CP0016189
Compound Name
6-(benzyloxy)-9H-purin-2-amine
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Synonyms
01KC87F8FE
19916-73-5
1H-Purin-2-amine, 6-(phenylmethoxy)-
2-Amino-6-(benzyloxy)purine
2-Amino-6-(phenylmethoxy)-9H-purine
2-amino-6-benzyloxypurine
6-(Benzyloxy)-7H-purin-2-amine
6-(Benzyloxy)guanine
6-(Phenylmethoxy)-1H-purin-2-amine
6-(benzyloxy)-9H-purin-2-amine
6-BENZYLGUANINE
6-Benzyloxy guanine
6-Benzyloxy-9H-purin-2-ylamine
6-Benzyloxyguanine
6-O-Benzylguanine
6-benzyloxy-7H-purin-2-amine
CHEMBL407874
NSC 637037
O(6)-Bgua
O6-BG
Purine, 2-amino-6-(benzyloxy)-
UNII-01KC87F8FE
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Structure
Formula
C12H11N5O
Molecular Weight
241.254
Canonical SMILES
Nc1nc(OCc2ccccc2)c2[nH]cnc2n1
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InChI
InChI=1S/C12H11N5O/c13-12-16-10-9(14-7-15-10)11(17-12)18-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H3,13,14,15,16,17)
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InChIKey
KRWMERLEINMZFT-UHFFFAOYSA-N
CAS
19916-73-5
Physicochemical Property
logP
1.5141
Rotatable Bonds
3
Heavy Atom Count
18
Polar Areas
89.71
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
18

"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: 4578
SID: 14749585
ChEMBL ID
CHEMBL407874
DrugBank ID
DB11919
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: PT06109, Geminin
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000015 SW480
 Cell Line Info 
Homo sapiens (Human)  1
1
Potency ~ 183.6 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Protein ID: PT02563, Methylated-DNA--protein-cysteine methyltransferase
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000174 Raji
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 = 100 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 40 nM
2 IC50 = 2600 nM
Clinical Information about the Compound
Drug 1 ( 6-Benzyloxy-9H-purin-2-ylamine )
Drug Name 6-Benzyloxy-9H-purin-2-ylamine
Target(s)
O-6-methylguanine-DNA-alkyltransferase (MGMT)
 Target Info 
Inhibitor