75X

3-[2-amino-6-(cyclohexylmethoxy)-7H-purin-8-yl]-2-methylphenol

Created:	2013-12-17
Last modified:	2014-12-10

Find Related PDB Entry
1 entries where 75X is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	49
Chiral Atom Count	0
Bond Count	52
Aromatic Bond Count	16

2D diagram of 75X

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	3-[2-amino-6-(cyclohexylmethoxy)-7H-purin-8-yl]-2-methylphenol
Systematic Name (OpenEye OEToolkits)	3-[2-azanyl-6-(cyclohexylmethoxy)-7H-purin-8-yl]-2-methyl-phenol
Formula	C₁₉ H₂₃ N₅ O₂
Molecular Weight	353.418
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n2c(OCC1CCCCC1)c4c(nc2N)nc(c3cccc(O)c3C)n4
SMILES	CACTVS	3.385	Cc1c(O)cccc1c2[nH]c3c(OCC4CCCCC4)nc(N)nc3n2
SMILES	OpenEye OEToolkits	1.7.6	Cc1c(cccc1O)c2[nH]c3c(n2)nc(nc3OCC4CCCCC4)N
Canonical SMILES	CACTVS	3.385	Cc1c(O)cccc1c2[nH]c3c(OCC4CCCCC4)nc(N)nc3n2
Canonical SMILES	OpenEye OEToolkits	1.7.6	Cc1c(cccc1O)c2[nH]c3c(n2)nc(nc3OCC4CCCCC4)N
InChI	InChI	1.03	InChI=1S/C19H23N5O2/c1-11-13(8-5-9-14(11)25)16-21-15-17(22-16)23-19(20)24-18(15)26-10-12-6-3-2-4-7-12/h5,8-9,12,25H,2-4,6-7,10H2,1H3,(H3,20,21,22,23,24)
InChIKey	InChI	1.03	GTQOUNMUULYWFG-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	76310335
ChEMBL	CHEMBL3110223

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.