ISDA: 7D4Q

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: GWR

IUPAC Name: 8-(3-chloranylphenoxy)-7-[(4-chlorophenyl)methyl]-3-methyl-1-(3-oxidanylpropyl)purine-2,6-dione

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=c1[nH]c(=O)c2c(nc(Oc3ccccc3)n2Cc2ccccc2)[nH]1

InChI: InChI=1S/C18H14N4O3/c23-16-14-15(19-17(24)21-16)20-18(25-13-9-5-2-6-10-13)22(14)11-12-7-3-1-4-8-12/h1-10H,11H2,(H2,19,21,23,24)

InChI Key: DGLSISIWRYCIEA-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C22 H20 Cl2 N4 O4

Molecular weight: 475.325

Hydrogen Bond Acceptor: 8

Hydrogen Bond Donor: 1

Rotatable Bonds: 9

Heavy Atoms: 32

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	8-(3-chloranylphenoxy)-7-[(4-chlorophenyl)methyl]-3-methyl-1-(3-oxidanylpropyl)purine-2,6-dione

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C22H20Cl2N4O4/c1-26-19-18(20(30)27(22(26)31)10-3-11-29)28(13-14-6-8-15(23)9-7-14)21(25-19)32-17-5-2-4-16(24)12-17/h2,4-9,12,29H,3,10-11,13H2,1H3
InChIKey	InChI	1.03	VYJPVPHNGWEIBT-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1C(=O)N(CCCO)C(=O)c2n(Cc3ccc(Cl)cc3)c(Oc4cccc(Cl)c4)nc12
SMILES	CACTVS	3.385	CN1C(=O)N(CCCO)C(=O)c2n(Cc3ccc(Cl)cc3)c(Oc4cccc(Cl)c4)nc12
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN1c2c(n(c(n2)Oc3cccc(c3)Cl)Cc4ccc(cc4)Cl)C(=O)N(C1=O)CCCO
SMILES	OpenEye OEToolkits	2.0.7	CN1c2c(n(c(n2)Oc3cccc(c3)Cl)Cc4ccc(cc4)Cl)C(=O)N(C1=O)CCCO

Chemical Database Mapping