ISDA: 11ZU

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1DA6

IUPAC Name: 9-[(3,4-dichlorophenyl)methyl]-6-ethenyl-9H-purine

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(Cn2cnc3cncnc32)cc1

InChI: InChI=1S/C12H10N4/c1-2-4-10(5-3-1)7-16-9-15-11-6-13-8-14-12(11)16/h1-6,8-9H,7H2

InChI Key: MDOUSORGCMUMBO-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C14 H10 Cl2 N4

Molecular weight: 305.162

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 0

Rotatable Bonds: 3

Heavy Atoms: 20

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	9-[(3,4-dichlorophenyl)methyl]-6-ethenyl-9H-purine
OpenEye OEToolkits	3.1.0.0	9-[(3,4-dichlorophenyl)methyl]-6-ethenyl-purine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Clc1ccc(cc1Cl)Cn1cnc2c(ncnc21)C=C
InChI	InChI	1.06	InChI=1S/C14H10Cl2N4/c1-2-12-13-14(18-7-17-12)20(8-19-13)6-9-3-4-10(15)11(16)5-9/h2-5,7-8H,1,6H2
InChIKey	InChI	1.06	DQUMYYLKAGCBKN-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Clc1ccc(Cn2cnc3c(C=C)ncnc23)cc1Cl
SMILES	CACTVS	3.385	Clc1ccc(Cn2cnc3c(C=C)ncnc23)cc1Cl
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	C=Cc1c2c(ncn1)n(cn2)Cc3ccc(c(c3)Cl)Cl
SMILES	OpenEye OEToolkits	3.1.0.0	C=Cc1c2c(ncn1)n(cn2)Cc3ccc(c(c3)Cl)Cl