P54

8-[(2,4-dimethylphenyl)sulfanyl]-3-pent-4-yn-1-yl-3H-purin-6-amine

Created:2010-07-22
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count43
Chiral Atom Count0
Bond Count45
Aromatic Bond Count16
2D diagram of P54

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Chemical Component Summary

Name8-[(2,4-dimethylphenyl)sulfanyl]-3-pent-4-yn-1-yl-3H-purin-6-amine
Systematic Name (OpenEye OEToolkits)8-(2,4-dimethylphenyl)sulfanyl-3-pent-4-ynyl-purin-6-amine
FormulaC18 H19 N5 S
Molecular Weight337.442
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01N1=C3C(N=C1Sc2ccc(cc2C)C)=C(N=CN3CCCC#C)N
SMILESCACTVS3.370Cc1ccc(Sc2nc3n(CCCC#C)cnc(N)c3n2)c(C)c1
SMILESOpenEye OEToolkits1.7.0Cc1ccc(c(c1)C)Sc2nc-3c(ncn(c3n2)CCCC#C)N
Canonical SMILESCACTVS3.370 Cc1ccc(Sc2nc3n(CCCC#C)cnc(N)c3n2)c(C)c1
Canonical SMILESOpenEye OEToolkits1.7.0 Cc1ccc(c(c1)C)Sc2nc-3c(ncn(c3n2)CCCC#C)N
InChIInChI1.03 InChI=1S/C18H19N5S/c1-4-5-6-9-23-11-20-16(19)15-17(23)22-18(21-15)24-14-8-7-12(2)10-13(14)3/h1,7-8,10-11H,5-6,9,19H2,2-3H3
InChIKeyInChI1.03 IIQUFGUOGYICIJ-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 71660552