HET

3-[2-(2-CYCLOPENTYL-6-{[4-(DIMETHYLPHOSPHORYL)PHENYL]AMINO}-9H-PURIN-9-YL)ETHYL]PHENOL

Created:2005-11-02
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count64
Chiral Atom Count0
Bond Count68
Aromatic Bond Count22
2D diagram of HET

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Chemical Component Summary

Name3-[2-(2-CYCLOPENTYL-6-{[4-(DIMETHYLPHOSPHORYL)PHENYL]AMINO}-9H-PURIN-9-YL)ETHYL]PHENOL
Systematic Name (OpenEye OEToolkits)3-[2-[2-cyclopentyl-6-[(4-dimethylphosphorylphenyl)amino]purin-9-yl]ethyl]phenol
FormulaC26 H30 N5 O2 P
Molecular Weight475.522
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=P(c1ccc(cc1)Nc4nc(nc2c4ncn2CCc3cccc(O)c3)C5CCCC5)(C)C
SMILESCACTVS3.341C[P](C)(=O)c1ccc(Nc2nc(nc3n(CCc4cccc(O)c4)cnc23)C5CCCC5)cc1
SMILESOpenEye OEToolkits1.5.0CP(=O)(C)c1ccc(cc1)Nc2c3c(nc(n2)C4CCCC4)n(cn3)CCc5cccc(c5)O
Canonical SMILESCACTVS3.341 C[P](C)(=O)c1ccc(Nc2nc(nc3n(CCc4cccc(O)c4)cnc23)C5CCCC5)cc1
Canonical SMILESOpenEye OEToolkits1.5.0 CP(=O)(C)c1ccc(cc1)Nc2c3c(nc(n2)C4CCCC4)n(cn3)CCc5cccc(c5)O
InChIInChI1.03 InChI=1S/C26H30N5O2P/c1-34(2,33)22-12-10-20(11-13-22)28-25-23-26(30-24(29-25)19-7-3-4-8-19)31(17-27-23)15-14-18-6-5-9-21(32)16-18/h5-6,9-13,16-17,19,32H,3-4,7-8,14-15H2,1-2H3,(H,28,29,30)
InChIKeyInChI1.03 VVOYROSONSLQQK-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL1089405
PubChem 9934643
ChEMBL CHEMBL1089405