3D3

2-[(6-AMINO-7H-PURIN-8-YL)THIO]ACETAMIDE

Created:2006-03-09
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count23
Chiral Atom Count0
Bond Count24
Aromatic Bond Count10
2D diagram of 3D3

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Chemical Component Summary

Name2-[(6-AMINO-7H-PURIN-8-YL)THIO]ACETAMIDE
Systematic Name (OpenEye OEToolkits)2-[(6-amino-7H-purin-8-yl)sulfanyl]ethanamide
FormulaC7 H8 N6 O S
Molecular Weight224.243
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(N)CSc2nc1ncnc(c1n2)N
SMILESCACTVS3.341NC(=O)CSc1[nH]c2c(N)ncnc2n1
SMILESOpenEye OEToolkits1.5.0c1nc(c2c(n1)nc([nH]2)SCC(=O)N)N
Canonical SMILESCACTVS3.341 NC(=O)CSc1[nH]c2c(N)ncnc2n1
Canonical SMILESOpenEye OEToolkits1.5.0 c1nc(c2c(n1)nc([nH]2)SCC(=O)N)N
InChIInChI1.03 InChI=1S/C7H8N6OS/c8-3(14)1-15-7-12-4-5(9)10-2-11-6(4)13-7/h2H,1H2,(H2,8,14)(H3,9,10,11,12,13)
InChIKeyInChI1.03 LZGZHYMVMFIEIY-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 1548380
ChEMBL CHEMBL468815