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ZS0

Summary
Name:3-(4-FLUOROBENZYL)-2-THIOXO-1,2,3,7-TETRAHYDRO-6H-PURIN-6-ONE
Formula:C12 H9 F N4 O S
Formal charge:0
Formula weight:276.289 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.013-(4-fluorobenzyl)-2-thioxo-1,2,3,7-tetrahydro-6H-purin-6-one
OpenEye OEToolkits1.9.23-[(4-fluorophenyl)methyl]-2-sulfanylidene-7H-purin-6-one

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Fc1ccc(cc1)CN3c2ncnc2C(=O)NC3=S
InChIInChI1.03InChI=1S/C12H9FN4OS/c13-8-3-1-7(2-4-8)5-17-10-9(14-6-15-10)11(18)16-12(17)19/h1-4,6H,5H2,(H,14,15)(H,16,18,19)
InChIKeyInChI1.03GMNQNGTVFNOHLD-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Fc1ccc(CN2C(=S)NC(=O)c3[nH]cnc23)cc1
SMILESCACTVS3.385Fc1ccc(CN2C(=S)NC(=O)c3[nH]cnc23)cc1
SMILES_CANONICALOpenEye OEToolkits1.9.2c1cc(ccc1CN2c3c([nH]cn3)C(=O)NC2=S)F
SMILESOpenEye OEToolkits1.9.2c1cc(ccc1CN2c3c([nH]cn3)C(=O)NC2=S)F

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PDB entries from 2024-08-07

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