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B55

Summary
Name:2-amino-8-sulfanyl-1,9-dihydro-6H-purin-6-one
Synonyms:2-amino-8-mercapto-1H-purin-6(9H)-one
Formula:C5 H5 N5 O S
Formal charge:0
Formula weight:183.191 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.042-amino-8-sulfanyl-1,9-dihydro-6H-purin-6-one
OpenEye OEToolkits1.5.02-amino-8-sulfanyl-1,9-dihydropurin-6-one

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C1c2nc(S)nc2N=C(N1)N
SMILES_CANONICALCACTVS3.341NC1=Nc2[nH]c(S)nc2C(=O)N1
SMILESCACTVS3.341NC1=Nc2[nH]c(S)nc2C(=O)N1
SMILES_CANONICALOpenEye OEToolkits1.5.0c12c([nH]c(n1)S)N=C(NC2=O)N
SMILESOpenEye OEToolkits1.5.0c12c([nH]c(n1)S)N=C(NC2=O)N
InChIInChI1.03InChI=1S/C5H5N5OS/c6-4-8-2-1(3(11)10-4)7-5(12)9-2/h(H5,6,7,8,9,10,11,12)
InChIKeyInChI1.03JHEKNTQSGTVPAO-UHFFFAOYSA-N

221051

PDB entries from 2024-06-12

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