HLI

(4-{7-[2-(4-chlorophenoxy)ethyl]-2-(methylamino)-6-oxo-6,7-dihydro-1H-purin-8-yl}phenyl)phosphonic acid

Created:2012-02-24
Last modified:  2012-02-24

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Chemical Details

Formal Charge0
Atom Count51
Chiral Atom Count0
Bond Count54
Aromatic Bond Count17
2D diagram of HLI
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Chemical Component Summary

Name(4-{7-[2-(4-chlorophenoxy)ethyl]-2-(methylamino)-6-oxo-6,7-dihydro-1H-purin-8-yl}phenyl)phosphonic acid
Systematic Name (OpenEye OEToolkits)[4-[7-[2-(4-chloranylphenoxy)ethyl]-2-(methylamino)-6-oxidanylidene-1H-purin-8-yl]phenyl]phosphonic acid
FormulaC20 H19 Cl N5 O5 P
Molecular Weight475.822
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=P(O)(O)c1ccc(cc1)c3nc2N=C(NC(=O)c2n3CCOc4ccc(Cl)cc4)NC
SMILESCACTVS3.370CNC1=Nc2nc(n(CCOc3ccc(Cl)cc3)c2C(=O)N1)c4ccc(cc4)[P](O)(O)=O
SMILESOpenEye OEToolkits1.7.6CNC1=Nc2c(n(c(n2)c3ccc(cc3)P(=O)(O)O)CCOc4ccc(cc4)Cl)C(=O)N1
Canonical SMILESCACTVS3.370 CNC1=Nc2nc(n(CCOc3ccc(Cl)cc3)c2C(=O)N1)c4ccc(cc4)[P](O)(O)=O
Canonical SMILESOpenEye OEToolkits1.7.6 CNC1=Nc2c(n(c(n2)c3ccc(cc3)P(=O)(O)O)CCOc4ccc(cc4)Cl)C(=O)N1
InChIInChI1.03 InChI=1S/C20H19ClN5O5P/c1-22-20-24-17-16(19(27)25-20)26(10-11-31-14-6-4-13(21)5-7-14)18(23-17)12-2-8-15(9-3-12)32(28,29)30/h2-9H,10-11H2,1H3,(H2,28,29,30)(H2,22,24,25,27)
InChIKeyInChI1.03 MCYZBWKMUOPJOU-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL2046916
PubChem 135566702, 56932131
ChEMBL CHEMBL2046916