ISDA: 3ZS0

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: ZS0

IUPAC Name: 3-(4-FLUOROBENZYL)-2-THIOXO-1,2,3,7-TETRAHYDRO-6H-PURIN-6-ONE

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: O=c1[nH]c(=S)n(Cc2ccccc2)c2nc[nH]c12

InChI: InChI=1S/C12H10N4OS/c17-11-9-10(14-7-13-9)16(12(18)15-11)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,13,14)(H,15,17,18)

InChI Key: FYMXZMYYPOCJHR-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C12 H9 F N4 O S

Molecular weight: 276.289

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 2

Rotatable Bonds: 2

Heavy Atoms: 19

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	3-(4-fluorobenzyl)-2-thioxo-1,2,3,7-tetrahydro-6H-purin-6-one
OpenEye OEToolkits	1.9.2	3-[(4-fluorophenyl)methyl]-2-sulfanylidene-7H-purin-6-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc1ccc(cc1)CN3c2ncnc2C(=O)NC3=S
InChI	InChI	1.03	InChI=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)
InChIKey	InChI	1.03	GMNQNGTVFNOHLD-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Fc1ccc(CN2C(=S)NC(=O)c3[nH]cnc23)cc1
SMILES	CACTVS	3.385	Fc1ccc(CN2C(=S)NC(=O)c3[nH]cnc23)cc1
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	c1cc(ccc1CN2c3c([nH]cn3)C(=O)NC2=S)F
SMILES	OpenEye OEToolkits	1.9.2	c1cc(ccc1CN2c3c([nH]cn3)C(=O)NC2=S)F

Chemical Database Mapping